2-({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)acetic acid

• ChemBase编号: 76794
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: n1c(c(cc2c1CCCCCC2)C#N)SCC(=O)O
• Canonical SMILES: N#Cc1cc2CCCCCCc2nc1SCC(=O)O
• InChI: InChI=1S/C14H16N2O2S/c15-8-11-7-10-5-3-1-2-4-6-12(10)16-14(11)19-9-13(17)18/h7H,1-6,9H2,(H,17,18)
• InChIKey: OACLTDATRCMMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)acetic acid
• IUPAC传统名: ({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)acetic acid
• 别名: [(3-Cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)thio]acetic acid

登记号

• PubChem SID: 162103876
• PubChem CID: 1415451

理论计算性质

• Acid pKa: 3.3731818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1005002
• LogD (pH = 7.4): -0.19389035
• Log P: 3.2163012
• 摩尔折射率: 75.1877 cm^3
• 极化性: 28.703539 Å^3
• 极化表面积: 73.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true