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

• ChemBase编号: 673956
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCC(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)NCC(C)C
• InChI: InChI=1S/C21H32N2O4/c1-7-21(20(25)27-6)12-17(19(24)22-13-14(2)3)18(23(21)4)15-8-10-16(26-5)11-9-15/h8-11,14,17-18H,7,12-13H2,1-6H3,(H,22,24)/t17-,18-,21-/m0/s1
• InChIKey: DDYTTZPZHMSKAU-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.698602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2137358
• LogD (pH = 7.4): 2.7800727
• Log P: 3.0533464
• 摩尔折射率: 104.6604 cm^3
• 极化性: 41.397514 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -2.95
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4