(2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 518824
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1cc(Cl)ccc1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: Clc1cccc(c1)[C@@H]1N(C)[C@@H](C[C@@H]1C(=O)N(Cc1cccnc1)C)C(=O)O
• InChI: InChI=1S/C20H22ClN3O3/c1-23(12-13-5-4-8-22-11-13)19(25)16-10-17(20(26)27)24(2)18(16)14-6-3-7-15(21)9-14/h3-9,11,16-18H,10,12H2,1-2H3,(H,26,27)/t16-,17-,18-/m0/s1
• InChIKey: GCUXKKHXOZVQPQ-BZSNNMDCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(3-chlorophenyl)-1-methyl-4-{[methyl(pyridin-3-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3414935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6005257
• LogD (pH = 7.4): -0.5375537
• Log P: -0.5340146
• 摩尔折射率: 102.6038 cm^3
• 极化性: 39.99668 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.99
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5