6-methoxy-4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 862785
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(C(=O)N2CCC3(CC2)CCOCC3)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C20H26N2O4/c1-25-14-2-3-17-15(12-14)16(13-18(23)21-17)19(24)22-8-4-20(5-9-22)6-10-26-11-7-20/h2-3,12,16H,4-11,13H2,1H3,(H,21,23)
• InChIKey: RAZMJFQDHMHQCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8370176
• LogD (pH = 7.4): 0.8370176
• Log P: 0.83701766
• 摩尔折射率: 99.2196 cm^3
• 极化性: 37.716164 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2