2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 651998
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C17H24N4O3/c1-18-14-12(4-3-7-19-14)15(22)21-8-5-17(6-9-21)10-13(16(23)24)20(2)11-17/h3-4,7,13H,5-6,8-11H2,1-2H3,(H,18,19)(H,23,24)
• InChIKey: VHEMWCFAJJPOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-[2-(methylamino)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-{[2-(methylamino)-3-pyridinyl]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1678654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0951772
• LogD (pH = 7.4): -1.8824831
• Log P: -1.8823351
• 摩尔折射率: 92.0457 cm^3
• 极化性: 34.28373 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -4.2
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3