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

• ChemBase编号: 197109
• 分子式: C29H30N2O6
• 平均质量: 502.5583
• 单一同位素质量: 502.21038669
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H30N2O6/c1-16-12-23-25(19-9-7-10-20(19)26(32)35-23)24(13-16)36-27(33)22(31-28(34)37-29(2,3)4)14-17-15-30-21-11-6-5-8-18(17)21/h5-6,8,11-13,15,22,30H,7,9-10,14H2,1-4H3,(H,31,34)/t22-/m0/s1
• InChIKey: SHLZWDBCSMBUHD-QFIPXVFZSA-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-(1H-indol-3-yl)propanoate
• IUPAC传统名: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164253019
• PubChem CID: 1750387

理论计算性质

• Acid pKa: 13.180492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.47165
• LogD (pH = 7.4): 5.471649
• Log P: 5.47165
• 摩尔折射率: 137.5922 cm^3
• 极化性: 54.429337 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: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds