2-{2,8-diazaspiro[4.5]decan-2-yl}-5-fluoro-N-methylpyrimidin-4-amine

• ChemBase编号: 353173
• 分子式: C13H20FN5
• 平均质量: 265.3298032
• 单一同位素质量: 265.17027389
• SMILES: n1c(N2CC3(CC2)CCNCC3)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C13H20FN5/c1-15-11-10(14)8-17-12(18-11)19-7-4-13(9-19)2-5-16-6-3-13/h8,16H,2-7,9H2,1H3,(H,15,17,18)
• InChIKey: UVINDHAJEBJDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,8-diazaspiro[4.5]decan-2-yl}-5-fluoro-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-{2,8-diazaspiro[4.5]decan-2-yl}-5-fluoro-N-methylpyrimidin-4-amine
• 别名: 2-(2,8-diazaspiro[4.5]dec-2-yl)-5-fluoro-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.6949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3352802
• LogD (pH = 7.4): -1.7022603
• Log P: 1.0553298
• 摩尔折射率: 75.4615 cm^3
• 极化性: 27.151386 Å^3
• 极化表面积: 53.08 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.47
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2