3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-(quinolin-5-yl)urea

• ChemBase编号: 411339
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1c2c(nccc2)ccc1)C)C1CCCC1
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1cccc2c1cccn2
• InChI: InChI=1S/C21H26N4O2/c1-24(13-15-12-20(26)25(14-15)16-6-2-3-7-16)21(27)23-19-10-4-9-18-17(19)8-5-11-22-18/h4-5,8-11,15-16H,2-3,6-7,12-14H2,1H3,(H,23,27)
• InChIKey: WCMDSINLRPAYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-(quinolin-5-yl)urea
• IUPAC传统名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-(quinolin-5-yl)urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-quinolin-5-ylurea

理论计算性质

JChem

• Acid pKa: 12.689395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9501095
• LogD (pH = 7.4): 1.9693604
• Log P: 1.969614
• 摩尔折射率: 104.9204 cm^3
• 极化性: 41.12495 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.16
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4