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

• ChemBase编号: 367218
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)CCc1c[nH]nc1)CC2)C(=O)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)CCc1cn[nH]c1
• InChI: InChI=1S/C17H24N4O4/c1-12(22)21-11-17(8-14(21)16(24)25)4-6-20(7-5-17)15(23)3-2-13-9-18-19-10-13/h9-10,14H,2-8,11H2,1H3,(H,18,19)(H,24,25)
• InChIKey: OIJIKZFKCYXUBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8281205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3728058
• LogD (pH = 7.4): -3.9435606
• Log P: -0.7950833
• 摩尔折射率: 90.3063 cm^3
• 极化性: 34.492523 Å^3
• 极化表面积: 106.6 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: -0.69
• LOG S: -2.46
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 4