2-acetyl-8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 747983
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(24)23-12-19(10-15(23)17(25)26)5-7-22(8-6-19)11-14-9-16(21-20-14)18(2,3)4/h9,15H,5-8,10-12H2,1-4H3,(H,20,21)(H,25,26)
• InChIKey: CSWOPHPHQHNUOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4254866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6425551
• LogD (pH = 7.4): -1.8560665
• Log P: -1.6462747
• 摩尔折射率: 99.346 cm^3
• 极化性: 38.335423 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.8
• LOG S: -2.53
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4