7-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 600567
• 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)CCN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: CCc1c(C)nn(c1C)CCN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C17H27N3O2/c1-4-15-13(2)18-20(14(15)3)9-8-19-11-17(6-5-16(19)21)7-10-22-12-17/h4-12H2,1-3H3
• InChIKey: NCLPSYJZPYPZGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2364008
• LogD (pH = 7.4): 1.2389021
• Log P: 1.238934
• 摩尔折射率: 97.7954 cm^3
• 极化性: 33.131996 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.8
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4