(2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 368238
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: N1([C@H]([C@@H](C(=O)N2CCN(CCC2)C)C[C@]1(C(=O)O)C)c1c(Cl)cccc1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)O
• InChI: InChI=1S/C20H28ClN3O3/c1-20(19(26)27)13-15(18(25)24-10-6-9-22(2)11-12-24)17(23(20)3)14-7-4-5-8-16(14)21/h4-5,7-8,15,17H,6,9-13H2,1-3H3,(H,26,27)/t15-,17-,20-/m0/s1
• InChIKey: GLAUSIYQGDMLTH-KNBMTAEXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5885575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.086487
• LogD (pH = 7.4): -1.3334306
• Log P: -0.880168
• 摩尔折射率: 105.7769 cm^3
• 极化性: 41.312134 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.2
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3