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

• ChemBase编号: 474577
• 分子式: C24H24N6OS
• 平均质量: 444.55196
• 单一同位素质量: 444.17323042
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1sccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccccc1)n1cnnn1)NCc1cccs1
• InChI: InChI=1S/C24H24N6OS/c31-24(25-14-22-7-4-12-32-22)23-13-21(30-17-26-27-28-30)16-29(23)15-18-8-10-20(11-9-18)19-5-2-1-3-6-19/h1-12,17,21,23H,13-16H2,(H,25,31)/t21-,23-/m0/s1
• InChIKey: SSDRWIBYZLQZQV-GMAHTHKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.888817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9971397
• LogD (pH = 7.4): 3.309662
• Log P: 3.4352841
• 摩尔折射率: 137.9204 cm^3
• 极化性: 49.06618 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7