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

• ChemBase编号: 196622
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)CCC3
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-15(2)22(27-26(30)31-14-17-8-5-4-6-9-17)25(29)32-21-13-12-19-18-10-7-11-20(18)24(28)33-23(19)16(21)3/h4-6,8-9,12-13,15,22H,7,10-11,14H2,1-3H3,(H,27,30)/t22-/m0/s1
• InChIKey: WPPUJKNSYPLSGT-QFIPXVFZSA-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}-3-methylbutanoate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164252532
• PubChem CID: 1749271

理论计算性质

• Acid pKa: 12.923876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2745705
• LogD (pH = 7.4): 5.274569
• Log P: 5.2745705
• 摩尔折射率: 121.6893 cm^3
• 极化性: 47.39959 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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