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

• ChemBase编号: 518106
• 分子式: C22H26N6OS
• 平均质量: 422.54644
• 单一同位素质量: 422.18888048
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1)n1cnnn1
• InChI: InChI=1S/C22H26N6OS/c1-30-20-9-7-18(8-10-20)14-27-15-19(28-16-24-25-26-28)13-21(27)22(29)23-12-11-17-5-3-2-4-6-17/h2-10,16,19,21H,11-15H2,1H3,(H,23,29)/t19-,21-/m0/s1
• InChIKey: CODKYAKKMJHCDK-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-N-(2-phenylethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-N-(2-phenylethyl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(methylthio)benzyl]-N-(2-phenylethyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.0965185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5752358
• LogD (pH = 7.4): 2.714412
• Log P: 2.7920556
• 摩尔折射率: 133.4082 cm^3
• 极化性: 46.19934 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.31
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7