(2R)-3-(methylsulfanyl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase编号: 204828
• 分子式: C19H21NO6S
• 平均质量: 391.43814
• 单一同位素质量: 391.1089584
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CSC)cc3)CCCC2
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C19H21NO6S/c1-27-10-15(18(22)23)20-17(21)9-25-11-6-7-13-12-4-2-3-5-14(12)19(24)26-16(13)8-11/h6-8,15H,2-5,9-10H2,1H3,(H,20,21)(H,22,23)/t15-/m0/s1
• InChIKey: SSNKJOWYWDOWFC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(methylsulfanyl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid
• IUPAC传统名: (2R)-3-(methylsulfanyl)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164260738
• PubChem CID: 1770530

理论计算性质

• Acid pKa: 3.2284863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12742089
• LogD (pH = 7.4): -1.3172284
• Log P: 2.1230705
• 摩尔折射率: 99.81 cm^3
• 极化性: 38.919697 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds