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

• ChemBase编号: 197437
• 分子式: C28H28N2O6
• 平均质量: 488.53172
• 单一同位素质量: 488.19473663
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c4c1cccc4)cc3)CCC2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H28N2O6/c1-28(2,3)36-27(33)30-23(13-16-15-29-22-10-5-4-7-18(16)22)26(32)34-17-11-12-20-19-8-6-9-21(19)25(31)35-24(20)14-17/h4-5,7,10-12,14-15,23,29H,6,8-9,13H2,1-3H3,(H,30,33)/t23-/m0/s1
• InChIKey: MTEONFRRJIZFDJ-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253347
• PubChem CID: 1751102

理论计算性质

• Acid pKa: 12.991675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9582286
• LogD (pH = 7.4): 4.9582276
• Log P: 4.9582286
• 摩尔折射率: 132.551 cm^3
• 极化性: 52.66321 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