3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}propan-1-one

• ChemBase编号: 830134
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC2(CN(CC2)C)CCC1)C)O
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H28N4O2/c1-13-15(14(2)20-17(24)19-13)5-6-16(23)22-9-4-7-18(12-22)8-10-21(3)11-18/h4-12H2,1-3H3,(H,19,20,24)
• InChIKey: GZTKTLMURCTJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}propan-1-one
• 别名: 4,6-dimethyl-5-[3-(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)-3-oxopropyl]pyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2506492
• LogD (pH = 7.4): -0.6647457
• Log P: 0.9582053
• 摩尔折射率: 94.138 cm^3
• 极化性: 36.06114 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.77
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3