3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 195752
• 分子式: C27H28N2O6
• 平均质量: 476.52102
• 单一同位素质量: 476.19473663
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N2O6/c1-15-16(2)24(30)34-23-13-18(10-11-19(15)23)33-25(31)22(29-26(32)35-27(3,4)5)12-17-14-28-21-9-7-6-8-20(17)21/h6-11,13-14,22,28H,12H2,1-5H3,(H,29,32)/t22-/m0/s1
• InChIKey: ZMAAJYPFDLOUDN-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 3,4-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164251662
• PubChem CID: 1799293

理论计算性质

• Acid pKa: 13.045296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.977386
• LogD (pH = 7.4): 4.977385
• Log P: 4.977386
• 摩尔折射率: 129.7522 cm^3
• 极化性: 51.549698 Å^3
• 极化表面积: 106.72 Å^2
• 可自由旋转的化学键: 8
• 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