(2S,4S)-1-(3-phenylpropyl)-4-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 602981
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: n1(nnnc1)[C@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1CCCc1ccccc1)n1cnnn1)NCc1cccs1
• InChI: InChI=1S/C20H24N6OS/c27-20(21-13-18-9-5-11-28-18)19-12-17(26-15-22-23-24-26)14-25(19)10-4-8-16-6-2-1-3-7-16/h1-3,5-7,9,11,15,17,19H,4,8,10,12-14H2,(H,21,27)/t17-,19-/m0/s1
• InChIKey: XJHUBUNJIRCGGH-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42845663
• LogD (pH = 7.4): 2.105004
• Log P: 2.5212886
• 摩尔折射率: 122.1402 cm^3
• 极化性: 41.74911 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: 2.92
• LOG S: -3.94
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8