2-acetyl-8-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 842993
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-11-8-13(19(3)18-11)15(23)20-6-4-17(5-7-20)9-14(16(24)25)21(10-17)12(2)22/h8,14H,4-7,9-10H2,1-3H3,(H,24,25)
• InChIKey: UQPDJQIDGJNCCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.542645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.905656
• LogD (pH = 7.4): -4.3076363
• Log P: -1.0925688
• 摩尔折射率: 101.3389 cm^3
• 极化性: 34.14349 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.09
• LOG S: -1.27
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2