6-[({1,9-dioxaspiro[5.5]undecan-4-yl}amino)methyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 757988
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n1c(cc(nc1C)CNC1CC2(OCC1)CCOCC2)O
• Canonical SMILES: Oc1cc(CNC2CCOC3(C2)CCOCC3)nc(n1)C
• InChI: InChI=1S/C15H23N3O3/c1-11-17-13(8-14(19)18-11)10-16-12-2-5-21-15(9-12)3-6-20-7-4-15/h8,12,16H,2-7,9-10H2,1H3,(H,17,18,19)
• InChIKey: FEPPZXUQDFHKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({1,9-dioxaspiro[5.5]undecan-4-yl}amino)methyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-({1,9-dioxaspiro[5.5]undecan-4-ylamino}methyl)-2-methylpyrimidin-4-ol
• 别名: 6-[(1,9-dioxaspiro[5.5]undec-4-ylamino)methyl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.961982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.264487
• LogD (pH = 7.4): -0.51211786
• Log P: 0.2183991
• 摩尔折射率: 79.2075 cm^3
• 极化性: 30.801853 Å^3
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.14
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 3