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

• ChemBase编号: 626470
• 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)C2CCC2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CCC1)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c18-14-6-1-3-12(9-14)7-8-20-11-15(10-16(20)21)19-17(22)13-4-2-5-13/h1,3,6,9,13,15H,2,4-5,7-8,10-11H2,(H,19,22)
• InChIKey: JDTWIKHFGSUSAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.49
• LOG S: -3.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2

JChem

• LogD (pH = 5.5): 2.2785792
• LogD (pH = 7.4): 2.2785792
• Log P: 2.2785792
• 摩尔折射率: 85.636 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: 5
• 里宾斯基五规则: true
• Acid pKa: 14.818835
• 质子受体: 2
• 质子供体: 1