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

• ChemBase编号: 567131
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)CCn1cnnc1)CC2)C(=O)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)CCn1cnnc1
• InChI: InChI=1S/C16H23N5O4/c1-12(22)21-9-16(8-13(21)15(24)25)3-6-20(7-4-16)14(23)2-5-19-10-17-18-11-19/h10-11,13H,2-9H2,1H3,(H,24,25)
• InChIKey: DWZLMGWJJVXGJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8343916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8992412
• LogD (pH = 7.4): -5.4700985
• Log P: -2.3577628
• 摩尔折射率: 89.562 cm^3
• 极化性: 33.671368 Å^3
• 极化表面积: 108.63 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: 6
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.54
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 4