methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 484623
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCC(C)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCC(C)C
• InChI: InChI=1S/C20H30N2O3/c1-13(2)12-21-18(23)16-11-20(4,19(24)25-6)22(5)17(16)15-10-8-7-9-14(15)3/h7-10,13,16-17H,11-12H2,1-6H3,(H,21,23)/t16-,17-,20-/m0/s1
• InChIKey: XDMUHUMVKWRQEC-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-[(isobutylamino)carbonyl]-1,2-dimethyl-5-(2-methylphenyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.911928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.060997
• LogD (pH = 7.4): 2.7538104
• Log P: 3.2019167
• 摩尔折射率: 98.7144 cm^3
• 极化性: 38.79984 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: 3.66
• LOG S: -3.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4