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

• ChemBase编号: 769750
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1n(c(c(c1C)CCN1C(=O)CCC2(C1)COCC2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCN1CC2(CCOC2)CCC1=O)C
• InChI: InChI=1S/C17H27N3O2/c1-4-20-14(3)15(13(2)18-20)6-9-19-11-17(7-5-16(19)21)8-10-22-12-17/h4-12H2,1-3H3
• InChIKey: QCZIKTHGPCQXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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): 0.8468299
• LogD (pH = 7.4): 0.84913594
• Log P: 0.8491654
• 摩尔折射率: 98.1804 cm^3
• 极化性: 33.128178 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: 1.41
• LOG S: -3.8
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4