1-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 679023
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H26N2O4/c1-15-13-18(24)16-5-2-3-6-17(16)23(15)14-20(26)22-10-8-21(9-11-22)19(25)7-4-12-27-21/h2-3,5-6,13,19,25H,4,7-12,14H2,1H3
• InChIKey: UXWSAXMFNMNPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-2-methylquinolin-4-one
• 别名: 1-[2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.985801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7667441
• LogD (pH = 7.4): 0.7667451
• Log P: 0.7667452
• 摩尔折射率: 104.6414 cm^3
• 极化性: 39.247326 Å^3
• 极化表面积: 70.08 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: 1.65
• LOG S: -3.31
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2