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

• ChemBase编号: 395440
• 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)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1)n1cnnn1
• InChI: InChI=1S/C23H28N6O/c1-2-18-8-10-20(11-9-18)15-28-16-21(29-17-25-26-27-29)14-22(28)23(30)24-13-12-19-6-4-3-5-7-19/h3-11,17,21-22H,2,12-16H2,1H3,(H,24,30)/t21-,22+/m1/s1
• InChIKey: ZIICWUFGKVMHEO-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.273111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4501053
• LogD (pH = 7.4): 2.921253
• Log P: 3.1218286
• 摩尔折射率: 130.2915 cm^3
• 极化性: 44.92145 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: 3.81
• LOG S: -4.41
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7