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

• ChemBase编号: 500019
• 分子式: C29H32N6O3
• 平均质量: 512.60278
• 单一同位素质量: 512.25358891
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1c(OC)cccc1)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: COc1ccccc1CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)OCc1ccccc1)n1cnnn1
• InChI: InChI=1S/C29H32N6O3/c1-37-28-10-6-5-9-24(28)15-16-30-29(36)27-17-25(35-21-31-32-33-35)19-34(27)18-22-11-13-26(14-12-22)38-20-23-7-3-2-4-8-23/h2-14,21,25,27H,15-20H2,1H3,(H,30,36)/t25-,27-/m0/s1
• InChIKey: FQLSWXDCMBPBJP-BDYUSTAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.922122
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2474768
• LogD (pH = 7.4): 3.4741912
• Log P: 3.5729692
• 摩尔折射率: 158.1883 cm^3
• 极化性: 55.940895 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.44
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 10