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

• ChemBase编号: 586385
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(c(F)ccc1)F)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C20H21F2N3O3/c1-24(11-12-5-4-8-23-10-12)19(26)14-9-16(20(27)28)25(2)18(14)13-6-3-7-15(21)17(13)22/h3-8,10,14,16,18H,9,11H2,1-2H3,(H,27,28)/t14-,16-,18-/m0/s1
• InChIKey: PBRZRDUGCWQICM-ZVZYQTTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2557847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91175926
• LogD (pH = 7.4): -0.87653226
• Log P: -0.85652083
• 摩尔折射率: 98.2318 cm^3
• 极化性: 37.536594 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: 0.82
• LOG S: -3.51
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5