N-[1-(4-chlorophenyl)cyclopropyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 498101
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: C1(NC(=O)C2CN(C(=O)C2)CCN(C)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NC1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN3O2/c1-21(2)9-10-22-12-13(11-16(22)23)17(24)20-18(7-8-18)14-3-5-15(19)6-4-14/h3-6,13H,7-12H2,1-2H3,(H,20,24)
• InChIKey: AJFWVUJVNGZVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclopropyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclopropyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclopropyl]-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.2115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6787274
• LogD (pH = 7.4): 0.076585755
• Log P: 1.1759478
• 摩尔折射率: 94.4967 cm^3
• 极化性: 36.786915 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6