8-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 445384
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCCC2(CC1)CNC(=O)O2)C
• InChI: InChI=1S/C16H24N4O3/c1-4-20-12(3)13(11(2)18-20)14(21)19-8-5-6-16(7-9-19)10-17-15(22)23-16/h4-10H2,1-3H3,(H,17,22)
• InChIKey: PCOVINNFKBWQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.720329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30530408
• LogD (pH = 7.4): 0.30575216
• Log P: 0.30575973
• 摩尔折射率: 97.3374 cm^3
• 极化性: 32.35131 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.09
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2