2-(5-fluoro-4-methoxypyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 589733
• 分子式: C14H19FN4O2
• 平均质量: 294.3246632
• 单一同位素质量: 294.14920409
• SMILES: n1c(N2CC3(C(=O)N(CCC3)C)CC2)ncc(c1OC)F
• Canonical SMILES: COc1nc(ncc1F)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C14H19FN4O2/c1-18-6-3-4-14(12(18)20)5-7-19(9-14)13-16-8-10(15)11(17-13)21-2/h8H,3-7,9H2,1-2H3
• InChIKey: ZNFLOEFPKCBQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-4-methoxypyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-fluoro-4-methoxypyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5-fluoro-4-methoxy-2-pyrimidinyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3671784
• LogD (pH = 7.4): 1.3679527
• Log P: 1.3679626
• 摩尔折射率: 76.7029 cm^3
• 极化性: 28.302593 Å^3
• 极化表面积: 58.56 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: 2.39
• LOG S: -3.39
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2