methyl 4-({1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)butanoate

• ChemBase编号: 782524
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCC(=O)OC)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O4/c1-24-17(23)8-4-7-15(21)19-13-9-16(22)20(11-13)10-12-5-2-3-6-14(12)18/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,21)
• InChIKey: AKOQCGCJNXPUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)butanoate
• IUPAC传统名: methyl 4-({1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)butanoate
• 别名: methyl 5-{[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 14.715348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1808786
• LogD (pH = 7.4): 1.1808786
• Log P: 1.1808786
• 摩尔折射率: 89.1442 cm^3
• 极化性: 34.981037 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.32
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7