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

• ChemBase编号: 712818
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nnn(c1)c1ccccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-22-17(25)11-16(18(26)27)19(22)7-9-23(10-8-19)12-14-13-24(21-20-14)15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3,(H,26,27)
• InChIKey: XVGIVKMPKOQRGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4887006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1763134
• LogD (pH = 7.4): -2.5934086
• Log P: -2.1756256
• 摩尔折射率: 99.3903 cm^3
• 极化性: 38.591213 Å^3
• 极化表面积: 91.56 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: 0.9
• LOG S: -2.66
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4