3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 851016
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C19H28N4O/c1-14-13-16(15-3-2-4-15)22-18(21-14)23-11-8-19(9-12-23)6-5-17(24)20-10-7-19/h13,15H,2-12H2,1H3,(H,20,24)
• InChIKey: MCPVBWYCBPTGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.001716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2143435
• LogD (pH = 7.4): 2.272405
• Log P: 2.273199
• 摩尔折射率: 95.3005 cm^3
• 极化性: 36.16819 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: 2.29
• LOG S: -3.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2