1-(benzyloxy)-8-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 719825
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C2(CCN(C(=O)C3c4c(NC(=O)C3)cccc4)CC2)CCC1=O)OCc1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c29-22-16-20(19-8-4-5-9-21(19)26-22)24(31)27-14-12-25(13-15-27)11-10-23(30)28(25)32-17-18-6-2-1-3-7-18/h1-9,20H,10-17H2,(H,26,29)
• InChIKey: ANQZNUSCZAQBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
• 别名: 4-{[1-(benzyloxy)-2-oxo-1,8-diazaspiro[4.5]dec-8-yl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.71061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.659821
• LogD (pH = 7.4): 1.6598209
• Log P: 1.659821
• 摩尔折射率: 120.5114 cm^3
• 极化性: 45.98689 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.8
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4