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

• ChemBase编号: 566328
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCc1nc(ccc1)C)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCCc1cccc(n1)C
• InChI: InChI=1S/C22H26FN3O3/c1-14-7-6-8-15(25-14)11-12-24-21(27)17-13-19(22(28)29-3)26(2)20(17)16-9-4-5-10-18(16)23/h4-10,17,19-20H,11-13H2,1-3H3,(H,24,27)/t17-,19-,20-/m0/s1
• InChIKey: KCYMELCTLNCZHU-IHPCNDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1077708
• LogD (pH = 7.4): 2.0785801
• Log P: 2.1107836
• 摩尔折射率: 106.6565 cm^3
• 极化性: 41.647175 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6