(2S,4R)-1-[(4-chlorophenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 326263
• 分子式: C18H19ClN6OS
• 平均质量: 402.90106
• 单一同位素质量: 402.10295794
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1sccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)n1cnnn1)NCc1cccs1
• InChI: InChI=1S/C18H19ClN6OS/c19-14-5-3-13(4-6-14)10-24-11-15(25-12-21-22-23-25)8-17(24)18(26)20-9-16-2-1-7-27-16/h1-7,12,15,17H,8-11H2,(H,20,26)/t15-,17+/m1/s1
• InChIKey: MAAMEBMNKJKOLB-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-chlorophenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-chlorophenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-chlorobenzyl)-4-(1H-tetrazol-1-yl)-N-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.175335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7184199
• LogD (pH = 7.4): 2.372217
• Log P: 2.3921034
• 摩尔折射率: 117.589 cm^3
• 极化性: 40.051037 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.82
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6