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

• ChemBase编号: 476814
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCc1c(C)cccc1)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C23H27FN2O3/c1-15-8-4-5-9-16(15)12-13-25-22(27)18-14-20(23(28)29-3)26(2)21(18)17-10-6-7-11-19(17)24/h4-11,18,20-21H,12-14H2,1-3H3,(H,25,27)/t18-,20-,21-/m0/s1
• InChIKey: LUYUGOOKDGPBTI-JBACZVJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8665938
• LogD (pH = 7.4): 3.6514695
• Log P: 3.6806839
• 摩尔折射率: 109.8409 cm^3
• 极化性: 42.52766 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6