6-methoxy-4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 849646
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)N1CC2(OCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H24N2O4/c1-24-13-4-5-16-14(10-13)15(11-17(22)20-16)18(23)21-8-9-25-19(12-21)6-2-3-7-19/h4-5,10,15H,2-3,6-9,11-12H2,1H3,(H,20,22)
• InChIKey: LCXFTOLOHQTJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-(6-oxa-9-azaspiro[4.5]dec-9-ylcarbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• LogD (pH = 5.5): 1.2820717
• LogD (pH = 7.4): 1.2820717
• Log P: 1.2820717
• 摩尔折射率: 93.8819 cm^3
• 极化性: 35.88073 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
• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.9
• LOG S: -3.33
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1