N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 590476
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: C1(C(=O)NCC2(CC2)c2ccc(cc2)Cl)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCC1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-2-20-10-12(9-15(20)21)16(22)19-11-17(7-8-17)13-3-5-14(18)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,19,22)
• InChIKey: MJFYFNBHPNBLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.938628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6926868
• LogD (pH = 7.4): 1.6926869
• Log P: 1.6926869
• 摩尔折射率: 85.9479 cm^3
• 极化性: 33.42331 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: 1.75
• LOG S: -3.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5