N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 699320
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(=O)N(Cc2c(OC)cccc2)C2CC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CC(=O)N(C1)CC(C)C)C1CC1
• InChI: InChI=1S/C20H28N2O3/c1-14(2)11-21-12-16(10-19(21)23)20(24)22(17-8-9-17)13-15-6-4-5-7-18(15)25-3/h4-7,14,16-17H,8-13H2,1-3H3
• InChIKey: LLHDRQRUUYYEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-cyclopropyl-1-isobutyl-N-(2-methoxybenzyl)-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): 1.9397976
• LogD (pH = 7.4): 1.9397979
• Log P: 1.9397979
• 摩尔折射率: 96.8873 cm^3
• 极化性: 37.74427 Å^3
• 极化表面积: 49.85 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: 3.49
• LOG S: -4.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7