9-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 853876
• 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)OCCCC3O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C17H27N3O3/c1-3-8-20-12-14(13(2)18-20)16(22)19-9-6-17(7-10-19)15(21)5-4-11-23-17/h12,15,21H,3-11H2,1-2H3
• InChIKey: DOLPRGIMYOEJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(3-methyl-1-propylpyrazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3700822
• LogD (pH = 7.4): 0.37021434
• Log P: 0.37021616
• 摩尔折射率: 99.5659 cm^3
• 极化性: 33.64541 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 0.51
• LOG S: -1.98
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3