2-methyl-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 493266
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-5-13-10-14(21(3)19-13)16(23)22-8-6-18(7-9-22)11-15(17(24)25)20(2)12-18/h10,15H,4-9,11-12H2,1-3H3,(H,24,25)
• InChIKey: PBLDVEPXYQTYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-(2-methyl-5-propylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.006695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7534665
• LogD (pH = 7.4): -1.7541779
• Log P: -1.7533942
• 摩尔折射率: 106.2956 cm^3
• 极化性: 36.221695 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -4.75
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4