3-ethyl-8-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 391565
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3O4/c1-2-21-12-19(26-18(21)25)7-9-22(10-8-19)17(24)15-11-16(23)13-5-3-4-6-14(13)20-15/h3-6,11H,2,7-10,12H2,1H3,(H,20,23)
• InChIKey: MNKAZSVMFJJCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(4-oxo-1H-quinoline-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 2-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.289936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1993334
• LogD (pH = 7.4): 1.1501479
• Log P: 1.2000093
• 摩尔折射率: 97.9547 cm^3
• 极化性: 36.183563 Å^3
• 极化表面积: 78.95 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: 2.38
• LOG S: -3.82
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 2