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

• ChemBase编号: 198969
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C28H31NO6/c1-17(2)13-22(29-28(32)33-16-19-9-5-4-6-10-19)27(31)35-24-15-18(3)14-23-25(24)20-11-7-8-12-21(20)26(30)34-23/h4-6,9-10,14-15,17,22H,7-8,11-13,16H2,1-3H3,(H,29,32)/t22-/m0/s1
• InChIKey: LSITZVLLHUFTEJ-QFIPXVFZSA-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-methylpentanoate
• IUPAC传统名: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

登记号

• PubChem SID: 164254879
• PubChem CID: 1803391

理论计算性质

• LogD (pH = 7.4): 6.0857534
• Log P: 6.085754
• 摩尔折射率: 130.9683 cm^3
• 极化性: 51.07618 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 13.160643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.085754

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds