N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2-dimethylpropanamide

• ChemBase编号: 765166
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: N1(C(=O)CC(NC(=O)C(C)(C)C)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H23ClN2O2/c1-17(2,3)16(22)19-14-10-15(21)20(11-14)8-7-12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,22)
• InChIKey: NWAJCASUSUVXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.878986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8537507
• LogD (pH = 7.4): 2.853751
• Log P: 2.853751
• 摩尔折射率: 87.3382 cm^3
• 极化性: 34.14605 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.4
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5