2-{2,8-diazaspiro[4.5]decan-2-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 588545
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC2(CC1)CCNCC2
• Canonical SMILES: Cc1ccc(c(n1)N1CCC2(C1)CCNCC2)C(=O)O
• InChI: InChI=1S/C15H21N3O2/c1-11-2-3-12(14(19)20)13(17-11)18-9-6-15(10-18)4-7-16-8-5-15/h2-3,16H,4-10H2,1H3,(H,19,20)
• InChIKey: KINAVFJMDRBWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,8-diazaspiro[4.5]decan-2-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{2,8-diazaspiro[4.5]decan-2-yl}-6-methylpyridine-3-carboxylic acid
• 别名: 2-(2,8-diazaspiro[4.5]dec-2-yl)-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6562262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7228541
• LogD (pH = 7.4): -1.4202279
• Log P: -1.2397496
• 摩尔折射率: 78.1318 cm^3
• 极化性: 29.471216 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.09
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2