2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 779052
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)Cc1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)CN1CC2(CC1=O)CCN(CC2)C
• InChI: InChI=1S/C15H24N4O/c1-3-19-7-4-13(16-19)11-18-12-15(10-14(18)20)5-8-17(2)9-6-15/h4,7H,3,5-6,8-12H2,1-2H3
• InChIKey: XRVPEURMHPWRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(1-ethylpyrazol-3-yl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9296541
• LogD (pH = 7.4): -1.2944713
• Log P: 0.22075716
• 摩尔折射率: 90.2916 cm^3
• 极化性: 30.4302 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3