(2S,4R)-N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 324240
• 分子式: C34H35N3O3S
• 平均质量: 565.725
• 单一同位素质量: 565.239913
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1ccc(cc1)OC
• InChI: InChI=1S/C34H35N3O3S/c1-39-27-14-16-29(17-15-27)41-30-20-33(37(22-30)21-23-6-5-8-28(18-23)40-2)34(38)35-26-13-12-25-11-10-24-7-3-4-9-31(24)36-32(25)19-26/h3-9,12-19,30,33,36H,10-11,20-22H2,1-2H3,(H,35,38)/t30-,33+/m1/s1
• InChIKey: VSTZRZLCXWCFTN-NDKRRWIDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-(3-methoxybenzyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0293417
• LogD (pH = 7.4): 6.5692477
• Log P: 6.8192143
• 摩尔折射率: 167.9906 cm^3
• 极化性: 64.184525 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 7.28
• LOG S: -7.58
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6