2-ethyl-8-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 823919
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(C(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)C)ncc(c1)C
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-4-19-12-17(9-15(19)22)5-7-20(8-6-17)16(23)14(3)21-11-13(2)10-18-21/h10-11,14H,4-9,12H2,1-3H3
• InChIKey: LJTNWWIYQKJTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(4-methylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-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): 0.3983705
• LogD (pH = 7.4): 0.39846575
• Log P: 0.39846697
• 摩尔折射率: 99.5064 cm^3
• 极化性: 33.81937 Å^3
• 极化表面积: 58.44 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: 1.13
• LOG S: -2.49
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3