8-(5,6-dimethylpyridine-3-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 615256
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)cc(c(nc1)C)C
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C17H24N2O2/c1-13-11-15(12-18-14(13)2)16(20)19-8-3-5-17(7-9-19)6-4-10-21-17/h11-12H,3-10H2,1-2H3
• InChIKey: GIKKIZBTYSZZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5,6-dimethylpyridine-3-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(5,6-dimethylpyridine-3-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(5,6-dimethylpyridin-3-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4311267
• LogD (pH = 7.4): 1.5054306
• Log P: 1.5064723
• 摩尔折射率: 82.9563 cm^3
• 极化性: 31.602882 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 1.07
• LOG S: -2.22
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1