5-methoxy-9-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 551756
• 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)c1cnccc1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-5-3-11-27-20(17)6-9-24(10-7-20)19(25)16-13-22-18(23-14-16)15-4-2-8-21-12-15/h2,4,8,12-14,17H,3,5-7,9-11H2,1H3
• InChIKey: YXJWIPJFIRYZCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.44914013
• Log P: 0.44924602
• 摩尔折射率: 111.4681 cm^3
• 极化性: 39.111706 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4409309

Provided by Chembridge

• Log P: 0.33
• LOG S: -3.48
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0