N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-methyl-2-(phenylamino)propanamide

• ChemBase编号: 653909
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CC(NC(=O)C(Nc2ccccc2)(C)C)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)C(Nc1ccccc1)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-21(2,23-16-10-6-5-7-11-16)20(26)22-17-14-19(25)24(15-17)18-12-8-3-4-9-13-18/h5-7,10-11,17-18,23H,3-4,8-9,12-15H2,1-2H3,(H,22,26)
• InChIKey: MVDBPOIIOKQOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-methyl-2-(phenylamino)propanamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-methyl-2-(phenylamino)propanamide
• 别名: 2-anilino-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.568294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8295906
• LogD (pH = 7.4): 2.8297555
• Log P: 2.8297577
• 摩尔折射率: 103.9785 cm^3
• 极化性: 40.05113 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5