2-acetyl-8-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 763687
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ccc(n3nccc3)cc1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N4O3/c1-16(26)24-15-21(13-19(24)20(27)28)7-11-23(12-8-21)14-17-3-5-18(6-4-17)25-10-2-9-22-25/h2-6,9-10,19H,7-8,11-15H2,1H3,(H,27,28)
• InChIKey: ZZYOCSOUPAUAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-{[4-(pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[4-(1H-pyrazol-1-yl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6677563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4262553
• LogD (pH = 7.4): -1.4276453
• Log P: -1.4228436
• 摩尔折射率: 105.9991 cm^3
• 极化性: 41.29123 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: 0.91
• LOG S: -2.77
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4