2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 713632
• 分子式: C17H26FN5O
• 平均质量: 335.4196432
• 单一同位素质量: 335.2121387
• SMILES: n1c(N2CC3(CC2)CCN(CC3)C)ncc(c1N1CCOCC1)F
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H26FN5O/c1-21-5-2-17(3-6-21)4-7-23(13-17)16-19-12-14(18)15(20-16)22-8-10-24-11-9-22/h12H,2-11,13H2,1H3
• InChIKey: RBOSWVNAOXDMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7199551
• LogD (pH = 7.4): -0.7967673
• Log P: 1.8551431
• 摩尔折射率: 94.0655 cm^3
• 极化性: 34.489716 Å^3
• 极化表面积: 44.73 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: 1.98
• LOG S: -2.33
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2