2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyridine-3-carboxylic acid

• ChemBase编号: 763100
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(C(=O)O)cccn1)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: OC(=O)c1cccnc1N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C16H23N3O2/c20-15(21)13-3-1-8-18-14(13)19-11-2-4-16(7-12-19)5-9-17-10-6-16/h1,3,8,17H,2,4-7,9-12H2,(H,20,21)
• InChIKey: BYZQOGGCINBTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyridine-3-carboxylic acid
• 别名: 2-(3,9-diazaspiro[5.6]dodec-9-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4451954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5672975
• LogD (pH = 7.4): -0.6696641
• Log P: -0.62991226
• 摩尔折射率: 82.8963 cm^3
• 极化性: 31.384861 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: 1.48
• LOG S: -2.58
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2