8-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 448019
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)n[nH]nc1C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1n[nH]nc1C
• InChI: InChI=1S/C13H19N5O3/c1-8-10(16-17-15-8)11(19)18-4-2-13(3-5-18)6-9(12(20)21)14-7-13/h9,14H,2-7H2,1H3,(H,20,21)(H,15,16,17)
• InChIKey: NJYDEARRJLQPDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1919408
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.455856
• LogD (pH = 7.4): -3.460689
• Log P: -3.4558525
• 摩尔折射率: 75.2361 cm^3
• 极化性: 28.144285 Å^3
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.15
• LOG S: -2.88
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 2