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

• ChemBase编号: 602971
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: N1(C(=O)CC(C(=O)NC2(CC2)Cc2ccc(Cl)cc2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NC1(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN2O2/c19-14-3-1-12(2-4-14)10-18(7-8-18)20-17(23)13-9-16(22)21(11-13)15-5-6-15/h1-4,13,15H,5-11H2,(H,20,23)
• InChIKey: FZEIBRWBGNRKDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.702095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9115288
• LogD (pH = 7.4): 1.911529
• Log P: 1.911529
• 摩尔折射率: 88.4438 cm^3
• 极化性: 34.539597 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: 1.59
• LOG S: -2.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5