(2S,4S)-1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 585086
• 分子式: C30H34N6O4
• 平均质量: 542.62876
• 单一同位素质量: 542.2641536
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1c(OC)cccc1)Cc1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1OC)n1cnnn1
• InChI: InChI=1S/C30H34N6O4/c1-38-27-11-7-6-10-24(27)14-15-31-30(37)26-17-25(36-21-32-33-34-36)19-35(26)18-23-12-13-28(29(16-23)39-2)40-20-22-8-4-3-5-9-22/h3-13,16,21,25-26H,14-15,17-20H2,1-2H3,(H,31,37)/t25-,26-/m0/s1
• InChIKey: OPJAXSSAYDSVKW-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(benzyloxy)-3-methoxybenzyl]-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.834318
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.3663723
• LogD (pH = 7.4): 3.36271
• Log P: 3.415298
• 摩尔折射率: 164.6515 cm^3
• 极化性: 58.464348 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.34
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 10