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

• ChemBase编号: 444581
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCC(C)(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)C
• InChI: InChI=1S/C21H32N2O3/c1-14-10-8-9-11-15(14)17-16(18(24)22-13-20(2,3)4)12-21(5,23(17)6)19(25)26-7/h8-11,16-17H,12-13H2,1-7H3,(H,22,24)/t16-,17-,21-/m0/s1
• InChIKey: BNJUDGCTYCYDIM-FIKGOQFSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4389977
• LogD (pH = 7.4): 3.1318114
• Log P: 3.5799174
• 摩尔折射率: 103.1125 cm^3
• 极化性: 40.64161 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: 4.06
• LOG S: -3.4
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5