methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(6-methylpyridin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 560578
• 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)NCc1nc(ccc1)C)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C21H23F2N3O3/c1-12-6-4-7-13(25-12)11-24-20(27)15-10-17(21(28)29-3)26(2)19(15)14-8-5-9-16(22)18(14)23/h4-9,15,17,19H,10-11H2,1-3H3,(H,24,27)/t15-,17-,19-/m0/s1
• InChIKey: JBVFQKJGDNYEQP-IEZWGBDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(6-methylpyridin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(6-methylpyridin-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-1-methyl-4-({[(6-methyl-2-pyridinyl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.865399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5942993
• LogD (pH = 7.4): 2.0089324
• Log P: 2.0164728
• 摩尔折射率: 102.1735 cm^3
• 极化性: 39.532967 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: 2.37
• LOG S: -3.78
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5