N-(quinolin-6-yl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 670687
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H23N3O2/c23-18(21-16-4-5-17-15(13-16)3-1-9-20-17)22-10-2-6-19(14-22)7-11-24-12-8-19/h1,3-5,9,13H,2,6-8,10-12,14H2,(H,21,23)
• InChIKey: KCAXPFRDDMBUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(quinolin-6-yl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-(quinolin-6-yl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-quinolin-6-yl-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4101925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2173066
• LogD (pH = 7.4): 2.2527673
• Log P: 2.2532408
• 摩尔折射率: 93.8734 cm^3
• 极化性: 36.926376 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.44
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 1