3-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 495080
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H26N2O4/c1-25-16-4-5-17-14(12-16)11-15(19(24)21-17)13-22-8-6-20(7-9-22)18(23)3-2-10-26-20/h4-5,11-12,18,23H,2-3,6-10,13H2,1H3,(H,21,24)
• InChIKey: DJUIPJGAGQDZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-6-methoxy-1H-quinolin-2-one
• 别名: 3-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.726304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7738001
• LogD (pH = 7.4): -9.67377E-4
• Log P: 0.9234143
• 摩尔折射率: 101.4696 cm^3
• 极化性: 38.472305 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.73
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 3