1-({1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 618693
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(CNC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)21-19(25)20-10-14-7-8-23(11-14)12-16-9-15-5-3-4-6-17(15)22-18(16)24/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,22,24)(H2,20,21,25)
• InChIKey: XOPYLHVMVSZODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-({1-[(2-oxo-1H-quinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-isopropyl-N'-({1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.539972
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8169017
• LogD (pH = 7.4): -0.09727071
• Log P: 1.1717949
• 摩尔折射率: 100.8224 cm^3
• 极化性: 37.708225 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.15
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5