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

• ChemBase编号: 481410
• 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)CCC(=O)OC)CCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O4/c1-24-17(23)6-5-15(21)19-14-10-16(22)20(11-14)8-7-12-3-2-4-13(18)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,19,21)
• InChIKey: CBDWWWWNGGDNQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.722374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0249712
• LogD (pH = 7.4): 1.0249712
• Log P: 1.0249712
• 摩尔折射率: 89.2982 cm^3
• 极化性: 34.978935 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: 2.97
• LOG S: -3.37
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7