8-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 523772
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)12-8-13(19(3)18-12)15(22)20-6-4-16(5-7-20)9-14(21)17-10-16/h8,11H,4-7,9-10H2,1-3H3,(H,17,21)
• InChIKey: GQPAYWBDHZSXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-isopropyl-2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.991546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21021622
• LogD (pH = 7.4): 0.2102893
• Log P: 0.21029033
• 摩尔折射率: 95.168 cm^3
• 极化性: 31.69977 Å^3
• 极化表面积: 67.23 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: -1.56
• LOG S: -1.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2