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

• ChemBase编号: 845681
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CC)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]nc1CC
• InChI: InChI=1S/C16H24N4O2/c1-3-13-12(10-17-18-13)14(21)20-9-7-16(11-20)6-5-8-19(4-2)15(16)22/h10H,3-9,11H2,1-2H3,(H,17,18)
• InChIKey: IBVKNVHORZTBFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.776943 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
• Acid pKa: 11.527892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7158868
• LogD (pH = 7.4): 0.71601117
• Log P: 0.71604526
• 摩尔折射率: 85.1971 cm^3

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.89