methyl (2S,4S,5R)-4-[(cyclohexylmethyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 439805
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCC1CCCCC1)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C21H29FN2O3/c1-24-18(21(26)27-2)12-16(19(24)15-10-6-7-11-17(15)22)20(25)23-13-14-8-4-3-5-9-14/h6-7,10-11,14,16,18-19H,3-5,8-9,12-13H2,1-2H3,(H,23,25)/t16-,18-,19-/m0/s1
• InChIKey: BTDDRSHYGPMPJZ-WDSOQIARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.110709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4543211
• LogD (pH = 7.4): 3.239197
• Log P: 3.2684114
• 摩尔折射率: 101.1771 cm^3
• 极化性: 39.665443 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5