8-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 776917
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCCC2(CC1)CCCO2)c1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-15-17(14-22-18(23-15)16-5-2-9-21-13-16)19(25)24-10-3-6-20(8-11-24)7-4-12-26-20/h2,5,9,13-14H,3-4,6-8,10-12H2,1H3
• InChIKey: ZQRUXCWKGQJFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 摩尔折射率: 109.9905 cm^3
• 极化性: 38.330784 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1755625
• LogD (pH = 7.4): 1.1837672
• Log P: 1.1838729

Provided by Chembridge

• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.45