1-methyl-4-(5-methylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 665365
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(N2CC3(N(CC2)C)CCNCC3)ncc(cn1)C
• Canonical SMILES: Cc1cnc(nc1)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C14H23N5/c1-12-9-16-13(17-10-12)19-8-7-18(2)14(11-19)3-5-15-6-4-14/h9-10,15H,3-8,11H2,1-2H3
• InChIKey: CWUCYPDTRAXYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-methylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-(5-methylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-(5-methylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5538003
• LogD (pH = 7.4): -1.9681845
• Log P: 0.7646332
• 摩尔折射率: 78.2342 cm^3
• 极化性: 29.61174 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.79
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 1