2-methyl-8-[(2-methylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 845202
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cnc(nc1)C)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1cnc(nc1)C
• InChI: InChI=1S/C15H22N4O/c1-12-16-8-13(9-17-12)10-19-5-3-15(4-6-19)7-14(20)18(2)11-15/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: AOJQZFDRTQONOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(2-methylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[(2-methylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[(2-methyl-5-pyrimidinyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3084433
• LogD (pH = 7.4): -0.5570137
• Log P: 0.03443864
• 摩尔折射率: 78.4505 cm^3
• 极化性: 29.99492 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: 4
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2