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

• ChemBase编号: 855443
• 分子式: C22H25ClN6O2
• 平均质量: 440.9259
• 单一同位素质量: 440.17275175
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1c(Cl)cccc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NCc1ccccc1Cl)n1cnnn1
• InChI: InChI=1S/C22H25ClN6O2/c1-2-31-21-10-6-4-8-17(21)13-28-14-18(29-15-25-26-27-29)11-20(28)22(30)24-12-16-7-3-5-9-19(16)23/h3-10,15,18,20H,2,11-14H2,1H3,(H,24,30)/t18-,20+/m1/s1
• InChIKey: DCTPRWDKKJYZQO-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.339384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6002222
• LogD (pH = 7.4): 2.6219893
• Log P: 2.6783588
• 摩尔折射率: 131.9109 cm^3
• 极化性: 45.72255 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.26
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6