2-cyclopropanecarbonyl-8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 566768
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C20H30N4O3/c1-3-23-12-16(14(2)21-23)11-22-8-6-20(7-9-22)10-17(19(26)27)24(13-20)18(25)15-4-5-15/h12,15,17H,3-11,13H2,1-2H3,(H,26,27)
• InChIKey: HAUZVTREUPOJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5309784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8136514
• LogD (pH = 7.4): -1.8359387
• Log P: -1.811745
• 摩尔折射率: 113.2801 cm^3
• 极化性: 39.37166 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5