3-ethyl-8-(6-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 587166
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)C)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1c[nH]c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C20H23N3O4/c1-3-22-12-20(27-19(22)26)6-8-23(9-7-20)18(25)15-11-21-16-5-4-13(2)10-14(16)17(15)24/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,21,24)
• InChIKey: VJMDYUNIFHGHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(6-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(6-methyl-4-oxo-1H-quinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]-6-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.067281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6719184
• LogD (pH = 7.4): 1.5930394
• Log P: 1.6730473
• 摩尔折射率: 101.7649 cm^3
• 极化性: 37.941868 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: 2.84
• LOG S: -4.32
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 2