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

• ChemBase编号: 587287
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n1(nnnc1)[C@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1CCCc1ccccc1)n1cnnn1)NCc1ccc(cc1)C
• InChI: InChI=1S/C23H28N6O/c1-18-9-11-20(12-10-18)15-24-23(30)22-14-21(29-17-25-26-27-29)16-28(22)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,17,21-22H,5,8,13-16H2,1H3,(H,24,30)/t21-,22-/m0/s1
• InChIKey: FAFKUZMELCSPCM-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74219024
• LogD (pH = 7.4): 2.4938402
• Log P: 3.1218286
• 摩尔折射率: 130.2915 cm^3
• 极化性: 44.846466 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: 3.77
• LOG S: -4.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8