N-(6-methoxyquinolin-8-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 616014
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)N2CCOC3(C2)CCCC3)c2c(c1)cccn2
• InChI: InChI=1S/C19H23N3O3/c1-24-15-11-14-5-4-8-20-17(14)16(12-15)21-18(23)22-9-10-25-19(13-22)6-2-3-7-19/h4-5,8,11-12H,2-3,6-7,9-10,13H2,1H3,(H,21,23)
• InChIKey: DWECMIMHMZXIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxyquinolin-8-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-(6-methoxyquinolin-8-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-(6-methoxyquinolin-8-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.542945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.380297
• LogD (pH = 7.4): 2.3846307
• Log P: 2.3847163
• 摩尔折射率: 95.1529 cm^3
• 极化性: 37.599304 Å^3
• 极化表面积: 63.69 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: 3.47
• LOG S: -4.65
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 2