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

• ChemBase编号: 594863
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)Cc1cscc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cscc1)n1cnnn1)NCc1ccc(cc1)C
• InChI: InChI=1S/C19H22N6OS/c1-14-2-4-15(5-3-14)9-20-19(26)18-8-17(25-13-21-22-23-25)11-24(18)10-16-6-7-27-12-16/h2-7,12-13,17-18H,8-11H2,1H3,(H,20,26)/t17-,18-/m0/s1
• InChIKey: KDIGLCKAZLICRB-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.970033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7897575
• LogD (pH = 7.4): 2.0581183
• Log P: 2.1690407
• 摩尔折射率: 118.0413 cm^3
• 极化性: 39.90567 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: 2.71
• LOG S: -3.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6