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

• ChemBase编号: 700171
• 分子式: C17H25FN4O2
• 平均质量: 336.4044032
• 单一同位素质量: 336.19615428
• SMILES: n1c(N2CCC3(CC2)OCCCC3O)ncc(c1N1CCCC1)F
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C17H25FN4O2/c18-13-12-19-16(20-15(13)21-7-1-2-8-21)22-9-5-17(6-10-22)14(23)4-3-11-24-17/h12,14,23H,1-11H2
• InChIKey: KEPRAAUNNYBSGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6247836
• LogD (pH = 7.4): 1.7461734
• Log P: 1.7479835
• 摩尔折射率: 91.465 cm^3
• 极化性: 33.621655 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 3.04
• LOG S: -4.25
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2