6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 197609
• 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)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)CCC3
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H27NO6S/c1-16-22(12-11-19-18-9-6-10-20(18)24(28)33-23(16)19)32-25(29)21(13-14-34-2)27-26(30)31-15-17-7-4-3-5-8-17/h3-5,7-8,11-12,21H,6,9-10,13-15H2,1-2H3,(H,27,30)/t21-/m0/s1
• InChIKey: LIIBMONONNCOBB-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164253519
• PubChem CID: 1751390

理论计算性质

• Acid pKa: 12.9260645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0385036
• LogD (pH = 7.4): 5.038502
• Log P: 5.0385036
• 摩尔折射率: 129.7824 cm^3
• 极化性: 50.46365 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds