9-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 565767
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3OC)c(n(nc1)CC)C
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C17H27N3O3/c1-4-20-13(2)14(12-18-20)16(21)19-9-7-17(8-10-19)15(22-3)6-5-11-23-17/h12,15H,4-11H2,1-3H3
• InChIKey: YDEIQVFHJXEDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(1-ethyl-5-methylpyrazole-4-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55896723
• LogD (pH = 7.4): 0.55901086
• Log P: 0.5590114
• 摩尔折射率: 100.3513 cm^3
• 极化性: 33.7174 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.12
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3