N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N,2-dimethyl-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 576359
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CC(C1)CN(C(=O)C(n1cccc1)(C)C)C)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CN(C(=O)C(n1cccc1)(C)C)C
• InChI: InChI=1S/C19H29N3O2/c1-19(2,21-10-6-7-11-21)18(24)20(3)13-15-12-17(23)22(14-15)16-8-4-5-9-16/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3
• InChIKey: VBMMDICOWMWPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N,2-dimethyl-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N,2-dimethyl-2-(pyrrol-1-yl)propanamide
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N,2-dimethyl-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8839253
• LogD (pH = 7.4): 1.8839256
• Log P: 1.8839256
• 摩尔折射率: 94.2289 cm^3
• 极化性: 36.618397 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 1.76
• LOG S: -3.12
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5