8-acetyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 599303
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)CCc1n[nH]c(n1)C)CCN(CC2)C(=O)C
• InChI: InChI=1S/C17H25N5O4/c1-11-18-14(20-19-11)3-4-15(24)22-10-17(9-13(22)16(25)26)5-7-21(8-6-17)12(2)23/h13H,3-10H2,1-2H3,(H,25,26)(H,18,19,20)
• InChIKey: JETRAFPGZMPFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6076298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7146773
• LogD (pH = 7.4): -4.1485176
• Log P: -1.0439273
• 摩尔折射率: 93.5302 cm^3
• 极化性: 35.411865 Å^3
• 极化表面积: 119.49 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: 2
• Log P: -1.39
• LOG S: -1.97
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 4