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

• ChemBase编号: 853998
• 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)NCc1c(cncc1)C)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C21H23F2N3O3/c1-12-10-24-8-7-13(12)11-25-20(27)15-9-17(21(28)29-3)26(2)19(15)14-5-4-6-16(22)18(14)23/h4-8,10,15,17,19H,9,11H2,1-3H3,(H,25,27)/t15-,17-,19-/m0/s1
• InChIKey: RDNGMAIEXNBGAI-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-{[(3-methylpyridin-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(3-methylpyridin-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-1-methyl-4-({[(3-methyl-4-pyridinyl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.00909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6858857
• LogD (pH = 7.4): 2.304817
• Log P: 2.3170521
• 摩尔折射率: 103.1454 cm^3
• 极化性: 39.531895 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: -3.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5