N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 217621
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCc2c[nH]c4c2cccc4)C=C3)CN(C1=O)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1ccccc1)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H27N3O3/c31-25(28-14-11-19-16-29-21-9-5-4-8-20(19)21)23-22-10-13-27(33-22)17-30(26(32)24(23)27)15-12-18-6-2-1-3-7-18/h1-10,13,16,22-24,29H,11-12,14-15,17H2,(H,28,31)/t22-,23+,24+,27-/m0/s1
• InChIKey: KRMUSJBFIHWDDU-VNAWGFGGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273531
• PubChem CID: 71753274

理论计算性质

• Acid pKa: 15.4578285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.697293
• LogD (pH = 7.4): 2.697293
• Log P: 2.697293
• 摩尔折射率: 126.4921 cm^3
• 极化性: 49.752216 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds