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

• ChemBase编号: 750934
• 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)NC2(CC2)Cc2ccc(Cl)cc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NC1(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H26ClN3O2/c1-22(2)9-10-23-13-15(11-17(23)24)18(25)21-19(7-8-19)12-14-3-5-16(20)6-4-14/h3-6,15H,7-13H2,1-2H3,(H,21,25)
• InChIKey: OBPCFTYVGNJSTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.875848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3900666
• LogD (pH = 7.4): 0.36524737
• Log P: 1.4646089
• 摩尔折射率: 99.2517 cm^3
• 极化性: 38.62695 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