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

• ChemBase编号: 404345
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CC(C(=O)NC2(CC2)Cc2c(C)cccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NC1(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-6-4-5-7-16(15)13-20(8-9-20)21-19(25)17-12-18(24)23(14-17)11-10-22(2)3/h4-7,17H,8-14H2,1-3H3,(H,21,25)
• InChIKey: POIPNKBRJWNRFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.713321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4806899
• LogD (pH = 7.4): 0.27462408
• Log P: 1.3739856
• 摩尔折射率: 99.4881 cm^3
• 极化性: 38.5173 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: 1.24
• LOG S: -2.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7