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

• ChemBase编号: 196115
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-16-13-21-23(18-11-8-12-19(18)24(29)32-21)22(14-16)33-25(30)20(15-17-9-6-5-7-10-17)28-26(31)34-27(2,3)4/h5-7,9-10,13-14,20H,8,11-12,15H2,1-4H3,(H,28,31)/t20-/m0/s1
• InChIKey: FWRBKMCMKUARQS-FQEVSTJZSA-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-phenylpropanoate
• IUPAC传统名: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

登记号

• PubChem SID: 164252025
• PubChem CID: 1800110

理论计算性质

• Acid pKa: 13.109743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.372888
• LogD (pH = 7.4): 5.372887
• Log P: 5.372888
• 摩尔折射率: 126.5057 cm^3
• 极化性: 49.241325 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