L-ornitithineide, l-vall-n5- (Aminocarbonyl) -n- [Hydroxymretl) Phenyl]
Sipat fisik konci | Nilai | Kaayaan |
Beurat molekular | 379.45 | - |
Titik ngagolak (diprediksi) | 715.0 ± 60.0 ° C | Pencét: 760 Torr |
Kapadetan (diprediksi) | 1.243 ± 0,06 g / cm3 | Temp: 20 ° C; Pencét: 760 Torr |
Pair (diprediksi) | 13.75 ± 0,46 | TEMP anu paling asam: 25 ° C |
Canonical imut o = c (n) NCCCC (NC (= O) C (N) C (C) C) CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = CC = c
Imomerik isomerik [c @@ h] (nc ([c @ h] (c (c) c)
Atchi
InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19 H2,1-2h3, (H, 22,25) (H, 23,26) (H3,20,20,21,21) / S1
Konci inci
Veggtwzzuzzhy-gjzruslsa-n
4 ngaran séjén pikeun zat ieu
L-vall-N5- (Aminocarbonyl) -N- [4- (Hyroxym eklaksil) Phenyl] -lithinaminese (ACI); 1: PN: WO20206122224 halaman: 34 urutan anu ngaku Valin-citruline-p-Aminobyoobylcarate; Vc-pab
Sipat sayogi |
Biologis |
Kimia |
Perténaran |
Lipinski |
Struktur patali |
Theresalia |
Biologis
Harta | Nilai | Kaayaan | Sumber |
Faktor bioconcation | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 1.0 | pH 8; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 1.0 | pH 9; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 1.0 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Diitung nganggo pangembangan kimia maju (ACD / Lab) Software v11.02 (© 199-202 Acd / LCS)
Kimia
Harta | Nilai | Kaayaan | Sumber |
Kub | 1.0 | pH 1; Temp: 25 ° C | (1) ACD |
Kub | 1.0 | pH 2; Temp: 25 ° C | (1) ACD |
Kub | 1.0 | pH 3; Temp: 25 ° C | (1) ACD |
Kub | 1.0 | pH 4; Temp: 25 ° C | (1) ACD |
Kub | 1.0 | pH 5; Temp: 25 ° C | (1) ACD |
Kub | 1.0 | pH 6; Temp: 25 ° C | (1) ACD |
Kub | 1.0 | pH 7; Temp: 25 ° C | (1) ACD |
Kub | 6,00 | pH 8; Temp: 25 ° C | (1) ACD |
Kub | 13.2 | pH 9; Temp: 25 ° C | (1) ACD |
Kub | 15.0 | pH 10; Temp: 25 ° C | (1) ACD |
Harta | Nilai | Kaayaan | Sumber |
log As | -3.53 | pH 1; Temp: 25 ° C | (1) ACD |
log As | -3.46 | pH 2; Temp: 25 ° C | (1) ACD |
log As | -3.45 | pH 3; Temp: 25 ° C | (1) ACD |
log As | -3.42 | pH 4; Temp: 25 ° C | (1) ACD |
log As | -3.20 | pH 5; Temp: 25 ° C | (1) ACD |
log As | -2.50 | pH 6; Temp: 25 ° C | (1) ACD |
log As | -1.57 | pH 7; Temp: 25 ° C | (1) ACD |
log As | -0.76 | pH 8; Temp: 25 ° C | (1) ACD |
log As | -0.42 | pH 9; Temp: 25 ° C | (1) ACD |
log As | -0.36 | pH 10; Temp: 25 ° C | (1) ACD |
logp | -0.354 ± 0,602 | Temp: 25 ° C | (1) ACD |
Kebar intrinsik massic | 1,6 g / l | Temp: 25 ° C | (1) ACD |
Sahubat massa | 1000 g / l | pH 1; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1000 g / l | pH 2; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1000 g / l | pH 3; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1000 g / l | pH 4; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1000 g / l | pH 5; Temp: 25 ° C | (1) ACD |
Sahubat massa | 220 g / l | pH 6; Temp: 25 ° C | (1) ACD |
Sahubat massa | 26 g / l | pH 7; Temp: 25 ° C | (1) ACD |
Sahubat massa | 4.2 g / l | pH 8; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1,9 g / l | pH 9; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1,6 g / l | pH 10; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1,6 g / l | Cai pH 9.89; Temp: 25 ° C | (1) ACD |
Kebar intrinsik molar | 4.2 x 10-3 mol / l | Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.64 mol / l | pH 1; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.64 mol / l | pH 2; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.64 mol / l | pH 3; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.64 mol / l | pH 4; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.64 mol / l | pH 5; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 0.59 mol / l | pH 6; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 0,069 mol / l | pH 7; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 0,011 mol / l | pH 8; Temp: 25 ° C | (1) ACD |
Harta | Nilai | Kaayaan | Sumber |
Kahirupan molar | 4.9 x 10-3 mol / l | pH 9; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 4.3 x 10-3 mol / l | pH 10; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 4.3 x 10-3 mol / l | Cai pH 9.89; Temp: 25 ° C | (1) ACD |
Beurat molekular | 379.45 | ||
Pka | 13.75 ± 0,46 | TEMP anu paling asam: 25 ° C | (1) ACD |
Pka | 8.19 ± 0,33 | Paling dasar temp: 25 ° C | (1) ACD |
Tekenan uap | 1,86 x 10-21 torr | Temp: 25 ° C | (1) ACD |
(1) Diitung nganggo pangembangan kimia maju (ACD / Lab) Software v11.02 (© 199-202 Acd / LCS)
Perténaran
Harta | Nilai | Kaayaan | Sumber |
Perténaran | 1.243 ± 0,06 g / cm3 | Temp: 20 ° C; Pencét: 760 Torr | (1) ACD |
Masar | 305.2 ± 3.0 cm3 / mol | Temp: 20 ° C; Pencét: 760 Torr | (1) ACD |
(1) Diitung nganggo pangembangan kimia maju (ACD / Lab) Software v11.02 (© 199-202 Acd / LCS)
Lipinski
Harta | Nilai | Kaayaan | Sumber |
Beungkeut bébas rotét | 12 | (1) ACD | |
H panarima | 9 | (1) ACD | |
H donor | 8 | (1) ACD | |
H donor / panarima | 17 | (1) ACD | |
logp | -0.354 ± 0,602 | Temp: 25 ° C | (1) ACD |
Beurat molekular | 379.45 |
(1) Diitung nganggo pangembangan kimia maju (ACD / Lab) Software v11.02 (© 199-202 Acd / LCS)
Struktur patali
Harta | Nilai | Kaayaan | Sumber |
Daérah permukaan polar | 160 A2 | (1) ACD |
(1) Diitung nganggo pangembangan kimia maju (ACD / Lab) Software v11.02 (© 199-202 Acd / LCS)
Theresalia
Harta | Nilai | Kaayaan | Sumber |
Titik anu ngagolak | 715.0 ± 60.0 ° C | Pencét: 760 Torr | (1) ACD |
Enthalpy tina vaporisasi | 109.72 ± 3.0 kJ / mol | Pencét: 760 Torr | (1) ACD |
Titik kaingetan | 386.2 ± 32.9 ° C | (1) ACD |
(1) Diitung nganggo pangembangan kimia maju (ACD / Lab) Software v11.02 (© 199-202 Acd / LCS)
Spéktra sayogi
1h nmr
13c nmr
Kode | Pernyataan Bahaya | Sumber |
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H319 | Ngabalukarkeun iritasi panon serius | Badan kimia Éropa (echa) klasifikasi & digambarkeun 9ering inventaris, klasiifikasi pangabutuh sareng bewara kimia Éropa, ocheling - paling penting |
H315 | Ngabalukarkeun iritasi kulit | Badan kimia Éropa (echa) klasifikasi & digambarkeun 9ering inventaris, klasiifikasi pangabutuh sareng bewara kimia Éropa, ocheling - paling penting |
H302 | Ngabahayakeun upami ditelek | Badan kimia Éropa (echa) klasifikasi & digambarkeun 9ering inventaris, klasiifikasi pangabutuh sareng bewara kimia Éropa, ocheling - paling penting |