8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 505465
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C17H23N5O/c1-11-10-14(13-4-3-5-13)20-16(18-11)22-8-6-17(7-9-22)15(23)19-12(2)21-17/h10,13H,3-9H2,1-2H3,(H,19,21,23)
• InChIKey: QTLMCWQAHJIOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.219172
• LogD (pH = 7.4): 1.2835653
• Log P: 1.284441
• 摩尔折射率: 88.2094 cm^3
• 极化性: 33.226166 Å^3
• 极化表面积: 70.48 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: 1
• Log P: 2.73
• LOG S: -3.82
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 2