2-ethyl-8-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 482055
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C21H27N3O4/c1-3-23-13-21(12-19(23)26)6-8-24(9-7-21)20(27)16-11-18(25)22-17-5-4-14(28-2)10-15(16)17/h4-5,10,16H,3,6-9,11-13H2,1-2H3,(H,22,25)
• InChIKey: GZVXRLCZYVFDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 4-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-6-methoxy-3,4-dihydroquinolin-2(1H)-one

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): 0.018883986
• LogD (pH = 7.4): 0.018884184
• Log P: 0.018884249
• 摩尔折射率: 105.8143 cm^3
• 极化性: 40.086926 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 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: -2.82
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3