2-[({10-cyano-13-oxo-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaen-11-yl}methyl)sulfanyl]acetic acid

• ChemBase编号: 233929
• 分子式: C15H11N3O3S
• 平均质量: 313.33114
• 单一同位素质量: 313.05211223
• SMILES: c12n(c(=O)cc(c1C#N)CSCC(=O)O)c1c([nH]2)cccc1
• Canonical SMILES: N#Cc1c(CSCC(=O)O)cc(=O)n2c1[nH]c1c2cccc1
• InChI: InChI=1S/C15H11N3O3S/c16-6-10-9(7-22-8-14(20)21)5-13(19)18-12-4-2-1-3-11(12)17-15(10)18/h1-5,17H,7-8H2,(H,20,21)
• InChIKey: OMVYFKKJFSXYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({10-cyano-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-11-yl}methyl)sulfanyl]acetic acid
• IUPAC传统名: [({10-cyano-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-11-yl}methyl)sulfanyl]acetic acid
• 别名: {[(4-cyano-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-3-yl)methyl]thio}acetic acid

登记号

• MDL号: MFCD06335031
• PubChem SID: 164289839
• PubChem CID: 2113904

理论计算性质

• Acid pKa: 2.5455463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9296898
• LogD (pH = 7.4): -2.5866797
• Log P: 0.9228216
• 摩尔折射率: 93.8776 cm^3
• 极化性: 30.76454 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.885

产品相关信息

• 纯度: 95%