9-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 555463
• 分子式: C17H25FN4O3
• 平均质量: 352.4038032
• 单一同位素质量: 352.1910689
• SMILES: n1c(N2CCC3(CC2)OCCCC3O)ncc(c1N1CCOCC1)F
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H25FN4O3/c18-13-12-19-16(20-15(13)21-7-10-24-11-8-21)22-5-3-17(4-6-22)14(23)2-1-9-25-17/h12,14,23H,1-11H2
• InChIKey: YRRZLLVTLGQGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0098635
• LogD (pH = 7.4): 1.1220332
• Log P: 1.1236856
• 摩尔折射率: 92.9985 cm^3
• 极化性: 34.36144 Å^3
• 极化表面积: 70.95 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.46
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 2