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

• ChemBase编号: 745125
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H28N4O/c23-16-10-18(13-19-16)6-8-22(9-7-18)12-15-11-20-21-17(15)14-4-2-1-3-5-14/h11,14H,1-10,12-13H2,(H,19,23)(H,20,21)
• InChIKey: OBWALRUAIKKHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.093357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.151388
• LogD (pH = 7.4): 0.60808074
• Log P: 1.6799976
• 摩尔折射率: 91.7462 cm^3
• 极化性: 35.22373 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.27
• LOG S: -2.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3