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

• ChemBase编号: 196549
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C21H25NO6/c1-11-9-15(26-18(23)12(2)22-20(25)28-21(3,4)5)17-13-7-6-8-14(13)19(24)27-16(17)10-11/h9-10,12H,6-8H2,1-5H3,(H,22,25)/t12-/m0/s1
• InChIKey: QZHUVIUQPSCIIN-LBPRGKRZSA-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}propanoate
• IUPAC传统名: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate

登记号

• PubChem SID: 164252459
• PubChem CID: 1801140

理论计算性质

• Acid pKa: 13.041101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7165616
• LogD (pH = 7.4): 3.7165608
• Log P: 3.7165616
• 摩尔折射率: 101.8867 cm^3
• 极化性: 39.684803 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 6
• 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