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

• ChemBase编号: 196205
• 分子式: C32H28N2O6
• 平均质量: 536.57452
• 单一同位素质量: 536.19473663
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)CCC3
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
• InChI: InChI=1S/C32H28N2O6/c1-19-28(15-14-24-23-11-7-12-25(23)30(35)40-29(19)24)39-31(36)27(16-21-17-33-26-13-6-5-10-22(21)26)34-32(37)38-18-20-8-3-2-4-9-20/h2-6,8-10,13-15,17,27,33H,7,11-12,16,18H2,1H3,(H,34,37)/t27-/m0/s1
• InChIKey: GLFFCBCBPQULAS-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164252115
• PubChem CID: 1800317

理论计算性质

• Acid pKa: 13.025809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.1421633
• LogD (pH = 7.4): 6.1421623
• Log P: 6.1421633
• 摩尔折射率: 148.3992 cm^3
• 极化性: 58.493813 Å^3
• 极化表面积: 106.72 Å^2
• 可自由旋转的化学键: 9
• 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