2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 475247
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H27N3O2/c1-4-15-13(2)18-20(14(15)3)12-16(21)19-9-7-17(8-10-19)6-5-11-22-17/h4-12H2,1-3H3
• InChIKey: MVGPACGMHFGEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.097025
• LogD (pH = 7.4): 1.0991454
• Log P: 1.0991725
• 摩尔折射率: 97.9511 cm^3
• 极化性: 33.131626 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.43
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3