9-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 657962
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-14-16(13-22-18(23-14)15-4-2-8-21-12-15)19(26)24-9-6-20(7-10-24)17(25)5-3-11-27-20/h2,4,8,12-13,17,25H,3,5-7,9-11H2,1H3
• InChIKey: DQVWKCYGRJAVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.068784185
• LogD (pH = 7.4): 0.07698877
• Log P: 0.07709472
• 摩尔折射率: 111.3084 cm^3
• 极化性: 38.96369 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.28
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2