5-fluoro-N,N-dimethyl-2-{6-oxa-9-azaspiro[4.5]decan-9-yl}pyrimidin-4-amine

• ChemBase编号: 664425
• 分子式: C14H21FN4O
• 平均质量: 280.3411432
• 单一同位素质量: 280.16993953
• SMILES: n1c(N2CC3(OCC2)CCCC3)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCOC2(C1)CCCC2)C
• InChI: InChI=1S/C14H21FN4O/c1-18(2)12-11(15)9-16-13(17-12)19-7-8-20-14(10-19)5-3-4-6-14/h9H,3-8,10H2,1-2H3
• InChIKey: LCCDICDUGBZDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-{6-oxa-9-azaspiro[4.5]decan-9-yl}pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-{6-oxa-9-azaspiro[4.5]decan-9-yl}pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-(6-oxa-9-azaspiro[4.5]dec-9-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6176074
• LogD (pH = 7.4): 2.739913
• Log P: 2.7417388
• 摩尔折射率: 77.4327 cm^3
• 极化性: 28.182276 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.74
• LOG S: -3.56
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2