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

• ChemBase编号: 507778
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)CC(C(=O)NCC2(CC2)c2ccc(cc2)Cl)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCC1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H26ClN3O2/c1-22(2)9-10-23-12-14(11-17(23)24)18(25)21-13-19(7-8-19)15-3-5-16(20)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,21,25)
• InChIKey: AVYRLYIWLWKQOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.079928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5001521
• LogD (pH = 7.4): 0.2551619
• Log P: 1.3545235
• 摩尔折射率: 99.2184 cm^3
• 极化性: 38.6261 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7