9-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 485345
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C20H33N3O3/c1-5-23-17(14-16(21-23)13-15(2)3)19(24)22-10-8-20(9-11-22)18(25-4)7-6-12-26-20/h14-15,18H,5-13H2,1-4H3
• InChIKey: ZUDCBBSEGPRMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(1-ethyl-3-isobutyl-1H-pyrazol-5-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): 1.8428657
• LogD (pH = 7.4): 1.842944
• Log P: 1.842945
• 摩尔折射率: 113.4471 cm^3
• 极化性: 39.22369 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.1
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5