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

• ChemBase编号: 579884
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(N2CC3(C(=O)N(CCC3)C)CC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H26N4O/c1-13-11-15(14-5-3-6-14)20-17(19-13)22-10-8-18(12-22)7-4-9-21(2)16(18)23/h11,14H,3-10,12H2,1-2H3
• InChIKey: SERFBRDGHQPKGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2180743
• LogD (pH = 7.4): 2.274805
• Log P: 2.2755797
• 摩尔折射率: 90.893 cm^3
• 极化性: 34.32853 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.99
• LOG S: -4.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2