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

• ChemBase编号: 554218
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1)n1cnnn1
• InChI: InChI=1S/C23H28N6O2/c1-2-31-21-10-8-19(9-11-21)15-28-16-20(29-17-25-26-27-29)14-22(28)23(30)24-13-12-18-6-4-3-5-7-18/h3-11,17,20,22H,2,12-16H2,1H3,(H,24,30)/t20-,22+/m1/s1
• InChIKey: IEBHGYSNFSYKJK-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.036933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0080891
• LogD (pH = 7.4): 2.2577083
• Log P: 2.3629754
• 摩尔折射率: 131.8611 cm^3
• 极化性: 45.676582 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.97
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7