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

• ChemBase编号: 520788
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)CCCc1c[nH]nc1)CCNCC2
• InChI: InChI=1S/C16H24N4O3/c21-14(3-1-2-12-9-18-19-10-12)20-11-16(4-6-17-7-5-16)8-13(20)15(22)23/h9-10,13,17H,1-8,11H2,(H,18,19)(H,22,23)
• InChIKey: ZGNLIIXGMGNJAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5371425
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.331921
• LogD (pH = 7.4): -2.3289456
• Log P: -2.3284574
• 摩尔折射率: 85.3414 cm^3
• 极化性: 32.912743 Å^3
• 极化表面积: 98.32 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: 3
• Log P: -0.08
• LOG S: -2.78
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5