9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 402720
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1c2c(OC)cccc2ccc1CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H26N2O3/c1-24-17-5-2-4-15-7-8-16(21-19(15)17)14-22-11-9-20(10-12-22)18(23)6-3-13-25-20/h2,4-5,7-8,18,23H,3,6,9-14H2,1H3
• InChIKey: KJLLFGRCPARMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3075832
• LogD (pH = 7.4): 1.3180773
• Log P: 1.6565152
• 摩尔折射率: 96.3316 cm^3
• 极化性: 39.26484 Å^3
• 极化表面积: 54.82 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: 1
• Log P: 3.04
• LOG S: -3.29
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3