3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 197984
• 分子式: C27H29NO6S
• 平均质量: 495.58726
• 单一同位素质量: 495.17155865
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H29NO6S/c1-17-14-22-24(19-10-6-7-11-20(19)25(29)33-22)23(15-17)34-26(30)21(12-13-35-2)28-27(31)32-16-18-8-4-3-5-9-18/h3-5,8-9,14-15,21H,6-7,10-13,16H2,1-2H3,(H,28,31)/t21-/m0/s1
• InChIKey: OKGHOUBDVAHHKM-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164253894
• PubChem CID: 1752139

理论计算性质

• Acid pKa: 13.099407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4830723
• LogD (pH = 7.4): 5.4830713
• Log P: 5.4830723
• 摩尔折射率: 134.3834 cm^3
• 极化性: 52.301388 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