7-methyl-2-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 840071
• 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)C)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)12-9-13(18-17-12)14(21)20-8-6-16(10-20)5-4-7-19(3)15(16)22/h9,11H,4-8,10H2,1-3H3,(H,17,18)
• InChIKey: ZQSUHICGFNDOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-isopropyl-2H-pyrazole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.721897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82209814
• LogD (pH = 7.4): 0.8202093
• Log P: 0.8222247
• 摩尔折射率: 84.9005 cm^3
• 极化性: 31.777983 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.55
• LOG S: -3.7
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1