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

• ChemBase编号: 566070
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1ncccc1C)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C21H24FN3O3/c1-13-7-6-10-23-17(13)12-24-20(26)15-11-18(21(27)28-3)25(2)19(15)14-8-4-5-9-16(14)22/h4-10,15,18-19H,11-12H2,1-3H3,(H,24,26)/t15-,18-,19-/m0/s1
• InChIKey: XXMDHJWGYYKNBY-SNRMKQJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.477303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4091405
• LogD (pH = 7.4): 2.2277236
• Log P: 2.2558222
• 摩尔折射率: 102.4068 cm^3
• 极化性: 39.810154 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: 2.25
• LOG S: -3.23
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5