methyl (2S,4S,5R)-2-ethyl-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 460858
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC(CO)(C)C)(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)[C@]1(CC)C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC(CO)(C)C
• InChI: InChI=1S/C21H32N2O5/c1-7-21(19(26)28-6)12-16(18(25)22-20(2,3)13-24)17(23(21)4)14-8-10-15(27-5)11-9-14/h8-11,16-17,24H,7,12-13H2,1-6H3,(H,22,25)/t16-,17-,21-/m0/s1
• InChIKey: FQPSNMRQBZQWAB-FIKGOQFSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-2-ethyl-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-2-ethyl-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-2-ethyl-4-{[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.199966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09963873
• LogD (pH = 7.4): 1.5977902
• Log P: 1.8160928
• 摩尔折射率: 106.2655 cm^3
• 极化性: 42.03221 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.72
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5