(4-{[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 565324
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C22H26N2O2/c25-15-17-7-5-16(6-8-17)11-18-9-10-24(14-18)22(26)20-12-19-3-1-2-4-21(19)23-13-20/h5-8,12-13,18,25H,1-4,9-11,14-15H2
• InChIKey: XRZXUQSPSAECDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9187415
• LogD (pH = 7.4): 2.9609613
• Log P: 2.9615293
• 摩尔折射率: 103.3558 cm^3
• 极化性: 39.27286 Å^3
• 极化表面积: 53.43 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: 2.24
• LOG S: -3.67
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4