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

• ChemBase编号: 616830
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C19H31N3O3/c1-14(2)12-15-13-16(21(3)20-15)18(23)22-9-7-19(8-10-22)17(24-4)6-5-11-25-19/h13-14,17H,5-12H2,1-4H3
• InChIKey: AUJHAHPZAICKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(3-isobutyl-1-methyl-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): 1.4860523
• LogD (pH = 7.4): 1.486136
• Log P: 1.486137
• 摩尔折射率: 108.6985 cm^3
• 极化性: 37.387257 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4