2-ethyl-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 735947
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CCc2cnn(c2)C)CCC1=O
• InChI: InChI=1S/C17H28N4O/c1-3-21-14-17(6-4-16(21)22)7-10-20(11-8-17)9-5-15-12-18-19(2)13-15/h12-13H,3-11,14H2,1-2H3
• InChIKey: IYZOEVKANMZXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(1-methylpyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.291226
• LogD (pH = 7.4): -0.66609955
• Log P: 0.87251514
• 摩尔折射率: 100.1698 cm^3
• 极化性: 34.03592 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4