(2R)-3-(benzylsulfanyl)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase编号: 204178
• 分子式: C26H27NO6S
• 平均质量: 481.56068
• 单一同位素质量: 481.15590859
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)CCCC3
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H27NO6S/c1-16-22(12-11-19-18-9-5-6-10-20(18)26(31)33-24(16)19)32-13-23(28)27-21(25(29)30)15-34-14-17-7-3-2-4-8-17/h2-4,7-8,11-12,21H,5-6,9-10,13-15H2,1H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: SJDWZINYOUKNJF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzylsulfanyl)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid
• IUPAC传统名: (2R)-3-(benzylsulfanyl)-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164260088
• PubChem CID: 1768037

理论计算性质

• Acid pKa: 3.5351949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.299373
• LogD (pH = 7.4): 0.89261204
• Log P: 4.257187
• 摩尔折射率: 129.513 cm^3
• 极化性: 50.225273 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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