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

• ChemBase编号: 483848
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(cc(N2CCOCC2)ncn1)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C17H26N4O2/c1-5-20(6-2-17(1)3-9-22-10-4-17)15-13-16(19-14-18-15)21-7-11-23-12-8-21/h13-14H,1-12H2
• InChIKey: QVYAEOYNZFPHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(morpholin-4-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[6-(morpholin-4-yl)pyrimidin-4-yl]-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-(6-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): 0.55976474
• LogD (pH = 7.4): 1.7407645
• Log P: 1.8511539
• 摩尔折射率: 91.996 cm^3
• 极化性: 33.963764 Å^3
• 极化表面积: 50.72 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.26
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 2