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

• ChemBase编号: 822643
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1(C(=O)CC(NC(=O)CC2CC2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CC1CC1
• InChI: InChI=1S/C17H21ClN2O2/c18-14-3-1-2-12(8-14)6-7-20-11-15(10-17(20)22)19-16(21)9-13-4-5-13/h1-3,8,13,15H,4-7,9-11H2,(H,19,21)
• InChIKey: GQKXMZGVWODNRL-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-cyclopropylacetamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-cyclopropylacetamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.869751
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.022612
• LogD (pH = 7.4): 2.022612
• Log P: 2.022612
• 摩尔折射率: 85.6101 cm^3
• 极化性: 33.424633 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6