2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 717870
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CC)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-2-23-11-6-9-20(19(23)26)10-12-24(14-20)18(25)16-13-21-22-17(16)15-7-4-3-5-8-15/h13,15H,2-12,14H2,1H3,(H,21,22)
• InChIKey: JKBMKHVEPUFDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.196231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1289005
• LogD (pH = 7.4): 2.1289413
• Log P: 2.1290116
• 摩尔折射率: 101.7724 cm^3
• 极化性: 38.39877 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.07
• LOG S: -3.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3