7-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 454452
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(C(=O)N2CC3(CNCC3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C18H28N4O/c23-17(22-10-4-7-18(13-22)8-9-19-12-18)15-11-20-21-16(15)14-5-2-1-3-6-14/h11,14,19H,1-10,12-13H2,(H,20,21)
• InChIKey: AORHMKWMZBWWAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.423435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2548639
• LogD (pH = 7.4): -1.107666
• Log P: 1.4597216
• 摩尔折射率: 91.8978 cm^3
• 极化性: 35.017166 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2