7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 196932
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C(C)C
• InChI: InChI=1S/C23H29NO6/c1-12(2)19(24-22(27)30-23(4,5)6)21(26)29-17-11-13(3)10-16-18(17)14-8-7-9-15(14)20(25)28-16/h10-12,19H,7-9H2,1-6H3,(H,24,27)/t19-/m0/s1
• InChIKey: JDAMSXZGKMDGNE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

登记号

• PubChem SID: 164252842
• PubChem CID: 1749943

理论计算性质

• Acid pKa: 13.104553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.604057
• LogD (pH = 7.4): 4.604056
• Log P: 4.604057
• 摩尔折射率: 110.8823 cm^3
• 极化性: 43.353207 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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