9-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 847787
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C16H25N3O3/c1-3-12-11-13(18(2)17-12)15(21)19-8-6-16(7-9-19)14(20)5-4-10-22-16/h11,14,20H,3-10H2,1-2H3
• InChIKey: YQWAYTBRFCRBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(5-ethyl-2-methylpyrazole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11132844
• LogD (pH = 7.4): 0.11142147
• Log P: 0.11142278
• 摩尔折射率: 94.7977 cm^3
• 极化性: 31.813549 Å^3
• 极化表面积: 67.59 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: -2.2
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2