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

• ChemBase编号: 642798
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C19H23N5O3/c1-23-11-19(10-15(23)18(26)27)6-8-24(9-7-19)17(25)14-5-3-2-4-13(14)16-20-12-21-22-16/h2-5,12,15H,6-11H2,1H3,(H,26,27)(H,20,21,22)
• InChIKey: ZEKKDLRTPQKFGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1269833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5903292
• LogD (pH = 7.4): -1.606608
• Log P: -1.5903356
• 摩尔折射率: 111.9679 cm^3
• 极化性: 38.38791 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.76
• LOG S: -4.62
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3