methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(3-methylpyridin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 644798
• 分子式: C21H23F2N3O3
• 平均质量: 403.4224264
• 单一同位素质量: 403.17074805
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1ncccc1C)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C21H23F2N3O3/c1-12-6-5-9-24-16(12)11-25-20(27)14-10-17(21(28)29-3)26(2)19(14)13-7-4-8-15(22)18(13)23/h4-9,14,17,19H,10-11H2,1-3H3,(H,25,27)/t14-,17-,19-/m0/s1
• InChIKey: AJHGKOZXBRBUOV-FNHZYXHNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(3-methylpyridin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(3-methylpyridin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-1-methyl-4-({[(3-methyl-2-pyridinyl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.8487625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.002733
• LogD (pH = 7.4): 2.3913488
• Log P: 2.398524
• 摩尔折射率: 102.6232 cm^3
• 极化性: 39.53294 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.41
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5