8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 834302
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)CNC(=O)O2)CC(C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-21-14(10-13(19-21)9-12(2)3)15(22)20-7-5-17(6-8-20)11-18-16(23)24-17/h10,12H,4-9,11H2,1-3H3,(H,18,23)
• InChIKey: GNZQREKJCKDCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.477624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9408812
• LogD (pH = 7.4): 0.94095623
• Log P: 0.94096047
• 摩尔折射率: 101.1971 cm^3
• 极化性: 34.257893 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.12
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4