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

• ChemBase编号: 498547
• 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)N(Cc2c(C)cccc2)CCN(C)C)C1)C1CC1
• Canonical SMILES: CN(CCN(C(=O)C1CC(=O)N(C1)C1CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-6-4-5-7-16(15)13-22(11-10-21(2)3)20(25)17-12-19(24)23(14-17)18-8-9-18/h4-7,17-18H,8-14H2,1-3H3
• InChIKey: ZYVHSUUFVUETIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4690207
• LogD (pH = 7.4): 0.2863716
• Log P: 1.3852319
• 摩尔折射率: 99.7402 cm^3
• 极化性: 38.51541 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.19
• LOG S: -4.43
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7