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

• ChemBase编号: 601929
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C19H23N5O3/c1-22-11-19(10-16(22)18(26)27)6-8-23(9-7-19)17(25)14-4-2-3-5-15(14)24-13-20-12-21-24/h2-5,12-13,16H,6-11H2,1H3,(H,26,27)
• InChIKey: PKWKZTWGTHZYGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3159337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9783747
• LogD (pH = 7.4): -1.9790949
• Log P: -1.9783084
• 摩尔折射率: 101.2311 cm^3
• 极化性: 38.381683 Å^3
• 极化表面积: 91.56 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: 1
• Log P: -0.6
• LOG S: -4.76
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3