8-methoxy-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 475384
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(C(=O)N2CCC3(OCCC3)CC2)c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H24N2O4/c1-24-15-5-2-4-13-14(12-16(22)20-17(13)15)18(23)21-9-7-19(8-10-21)6-3-11-25-19/h2,4-5,14H,3,6-12H2,1H3,(H,20,22)
• InChIKey: GMOJRXPEXQQYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 8-methoxy-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 8-methoxy-4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.209497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5128538
• LogD (pH = 7.4): 0.5128475
• Log P: 0.5128539
• 摩尔折射率: 94.4107 cm^3
• 极化性: 35.88268 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: 0.95
• LOG S: -2.52
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2