2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 748259
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(N2CC3(C(=O)NCCC3)CC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C17H24N4O/c1-12-10-14(13-4-2-5-13)20-16(19-12)21-9-7-17(11-21)6-3-8-18-15(17)22/h10,13H,2-9,11H2,1H3,(H,18,22)
• InChIKey: CIRNMEPMHFXJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.100945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9943981
• LogD (pH = 7.4): 2.0511289
• Log P: 2.0519035
• 摩尔折射率: 85.9963 cm^3
• 极化性: 32.489624 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.94
• LOG S: -3.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2