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

• ChemBase编号: 510157
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)C)n1cnnn1
• InChI: InChI=1S/C22H26N6O2/c1-16-6-8-17(9-7-16)12-23-22(29)21-11-19(28-15-24-25-26-28)14-27(21)13-18-4-3-5-20(10-18)30-2/h3-10,15,19,21H,11-14H2,1-2H3,(H,23,29)/t19-,21-/m0/s1
• InChIKey: YMYOXGXCTATPHS-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.995784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8881251
• LogD (pH = 7.4): 2.12837
• Log P: 2.2309275
• 摩尔折射率: 127.3987 cm^3
• 极化性: 43.75797 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.45
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6