3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 363035
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H28N2O4/c1-21-16-6-3-2-5-14(16)13-15(18(21)24)19(25)22-10-8-20(9-11-22)17(23)7-4-12-26-20/h13,17,23H,2-12H2,1H3
• InChIKey: HKDQTLVOJDGVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07740618
• LogD (pH = 7.4): 0.07740692
• Log P: 0.07740705
• 摩尔折射率: 99.9244 cm^3
• 极化性: 37.925373 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.4
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 1