(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-phenylethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 465373
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1c(ccc(c1)C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C23H28N6O/c1-17-8-9-18(2)20(12-17)14-28-15-21(29-16-25-26-27-29)13-22(28)23(30)24-11-10-19-6-4-3-5-7-19/h3-9,12,16,21-22H,10-11,13-15H2,1-2H3,(H,24,30)/t21-,22+/m1/s1
• InChIKey: JWUDLSSPKDWBHW-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-phenylethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-phenylethyl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-dimethylbenzyl)-N-(2-phenylethyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.40956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1723812
• LogD (pH = 7.4): 2.8207724
• Log P: 3.1906815
• 摩尔折射率: 130.7317 cm^3
• 极化性: 44.844604 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7