C33H35N3O8 Cytiid, n-aki-5'-o- [BIS (4-Methoxyphenil) Phenylmmethletl) -2'- (9ci, Aci)
Sipat fisik konci | Nilai | Kaayaan |
Beurat molekular | 601.65 | - |
Kapadetan (diprediksi) | 1.28 ± 0,1 g / cm3 | Temp: 20 ° C; Pencét: 760 Torr |
Pair (diprediksi) | 10.19 ± 0,20 | TEMP anu paling asam: 25 ° C |
Kanonical imut o = c1n = c (c = cn1c2oc (co (c = 3c = cc = c4) c5) c1) cing
Isomesik isomer c (OC [C @ H] 1o [C @ H] ([C @ H] (CC)
Atchi
Inchi = 1s / C33H35n3o8 / C1-21 (37) 34-28-18-18-18 (32 (39-580) 27-750) 280 15-18-23) 27-12-16-26 (41-3) 17-13-24 / H5-19,27,29-31,39h, 20h2-, 39-, 398)
Konci inci
Finuhilillilq-pmfucwta-n
1 ngaran sanés pikeun zat ieu
N-aki-5'-O- [BIS (4-Methoxyphenyl) Phenylmmethletl] -2'-o-methi)
Sipat sayogi |
Biologis |
Kimia |
Perténaran |
Lipinski |
Struktur patali |
Biologis
Harta | Nilai | Kaayaan | Sumber |
Faktor bioconcation | 8.87 | pH 1; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 27.8 | pH 2; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 171 | pH 3; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 515 | pH 4; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 650 | pH 5; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 668 | pH 6; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 668 | pH 7; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 657 | pH 8; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 560 | pH 9; Temp: 25 ° C | (1) ACD |
Faktor bioconcation | 229 | 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 | 48.6 | pH 1; Temp: 25 ° C | (1) ACD |
Kub | 152 | pH 2; Temp: 25 ° C | (1) ACD |
Kub | 935 | pH 3; Temp: 25 ° C | (1) ACD |
Kub | 2820 | pH 4; Temp: 25 ° C | (1) ACD |
Kub | 3560 | pH 5; Temp: 25 ° C | (1) ACD |
Kub | 3660 | pH 6; Temp: 25 ° C | (1) ACD |
Kub | 3660 | pH 7; Temp: 25 ° C | (1) ACD |
Kub | 3600 | pH 8; Temp: 25 ° C | (1) ACD |
Kub | 3070 | pH 9; Temp: 25 ° C | (1) ACD |
Kub | 1250 | pH 10; Temp: 25 ° C | (1) ACD |
log As | 2.14 | pH 1; Temp: 25 ° C | (1) ACD |
log As | 2.64 | pH 2; Temp: 25 ° C | (1) ACD |
Harta | Nilai | Kaayaan | Sumber |
log As | 3.43 | pH 3; Temp: 25 ° C | (1) ACD |
log As | 3.91 | pH 4; Temp: 25 ° C | (1) ACD |
log As | 4.01 | pH 5; Temp: 25 ° C | (1) ACD |
log As | 4.02 | pH 6; Temp: 25 ° C | (1) ACD |
log As | 4.02 | pH 7; Temp: 25 ° C | (1) ACD |
log As | 4.01 | pH 8; Temp: 25 ° C | (1) ACD |
log As | 3.94 | pH 9; Temp: 25 ° C | (1) ACD |
log As | 3.55 | pH 10; Temp: 25 ° C | (1) ACD |
logp | 4.021 ± 0.768 | Temp: 25 ° C | (1) ACD |
Kebar intrinsik massic | 1,3 x 10-3 g / l | Temp: 25 ° C | (1) ACD |
Sahubat massa | 0,10 g / l | pH 1; Temp: 25 ° C | (1) ACD |
Sahubat massa | 0,032 g / l | pH 2; Temp: 25 ° C | (1) ACD |
Sahubat massa | 5.2 x 10-3 g / l | pH 3; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1,7 x 10-3 g / l | pH 4; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1.4 x 10-3 g / l | pH 5; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1,3 x 10-3 g / l | pH 6; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1,3 x 10-3 g / l | pH 7; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1,3 x 10-3 g / l | pH 8; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1,6 x 10-3 g / l | pH 9; Temp: 25 ° C | (1) ACD |
Sahubat massa | 3.9 x 10-3 g / l | pH 10; Temp: 25 ° C | (1) ACD |
Sahubat massa | 1,3 x 10-3 g / l | Cai pH 6,99; Temp: 25 ° C | (1) ACD |
Kebar intrinsik molar | 2.2 x 10-6 mol / l | Temp: 25 ° C | (1) ACD |
Kahirupan molar | 1,7 x 10-4 mol / l | pH 1; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 5.3 x 10-5 mol / l | pH 2; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 8.6 x 10-6 mol / l | pH 3; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.9 x 10-6 mol / l | pH 4; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.3 x 10-6 mol / l | pH 5; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.2 x 10-6 mol / l | pH 6; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.2 x 10-6 mol / l | pH 7; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.2 x 10-6 mol / l | pH 8; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 2.6 x 10-6 mol / l | pH 9; Temp: 25 ° C | (1) ACD |
Kahirupan molar | 6,4 x 10-6 mol / l | pH 10; Temp: 25 ° C | (1) ACD |
Harta | Nilai | Kaayaan | Sumber |
Kahirupan molar | 2.2 x 10-6 mol / l | Cai pH 6,99; Temp: 25 ° C | (1) ACD |
Beurat molekular | 601.65 | ||
Pka | 10.19 ± 0,20 | TEMP anu paling asam: 25 ° C | (1) ACD |
Pka | 3.57 ± 0,20 | Paling dasar 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 | 1.28 ± 0,1 g / cm3 | Temp: 20 ° C; Pencét: 760 Torr | (1) ACD |
Masar | 466.5 ± 7.0 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 | 11 | (1) ACD | |
H panarima | 11 | (1) ACD | |
H donor | 2 | (1) ACD | |
H donor / panarima | 13 | (1) ACD | |
logp | 4.021 ± 0.768 | Temp: 25 ° C | (1) ACD |
Beurat molekular | 601.65 |
(1) Diitung nganggo pangembangan kimia maju (ACD / Lab) Software v11.02 (© 199-202 Acd / LCS)
Struktur patali
Harta | Nilai | Kaayaan | Sumber |
Daérah permukaan polar | 128 A2 | (1) ACD |
(1) Diitung nganggo pangembangan kimia maju (ACD / Lab) Software v11.02 (© 199-202 Acd / LCS)
Spéktra sayogi
1h nmr
13c nmr