5-methoxy-9-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 829047
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2OC)c1cnc(nc1)c1ccncc1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-3-2-12-27-20(17)6-10-24(11-7-20)19(25)16-13-22-18(23-14-16)15-4-8-21-9-5-15/h4-5,8-9,13-14,17H,2-3,6-7,10-12H2,1H3
• InChIKey: KSPCIDHJPHAQIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44730133
• LogD (pH = 7.4): 0.44922146
• Log P: 0.44924602
• 摩尔折射率: 111.4681 cm^3
• 极化性: 39.11006 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.32
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 3