ethyl 3-{3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-amido}benzoate

• ChemBase编号: 218252
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1cc(C(=O)OCC)ccc1)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C28H27N3O5/c1-2-35-27(34)17-6-5-7-19(14-17)30-25(32)23-22-10-12-28(36-22)16-31(26(33)24(23)28)13-11-18-15-29-21-9-4-3-8-20(18)21/h3-10,12,14-15,22-24,29H,2,11,13,16H2,1H3,(H,30,32)/t22-,23-,24+,28-/m1/s1
• InChIKey: BWMLNTZNMVKVKI-QUIZSENMSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-amido}benzoate
• IUPAC传统名: ethyl 3-{3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-amido}benzoate

登记号

• PubChem SID: 164274162
• PubChem CID: 25584258

理论计算性质

• 极化表面积: 100.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.294593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0620122
• LogD (pH = 7.4): 3.0620117
• Log P: 3.0620122
• 摩尔折射率: 135.4568 cm^3
• 极化性: 52.309982 Å^3

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds