9-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 729224
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(nc(cc1N1CCC2(CC1)CCOCC2)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H30N4O2/c1-2-16-15-17(21-18(20-16)23-9-13-25-14-10-23)22-7-3-19(4-8-22)5-11-24-12-6-19/h15H,2-14H2,1H3
• InChIKey: XNHDVWMKBBPKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-3-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): 1.1270431
• LogD (pH = 7.4): 2.4542916
• Log P: 2.7673883
• 摩尔折射率: 100.8469 cm^3
• 极化性: 37.56567 Å^3
• 极化表面积: 50.72 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.01
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3