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

• ChemBase编号: 217932
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: [C@H]12[C@]3(O[C@@H]([C@@H]1C(=O)N[C@@H](CCc1ccccc1)C)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: C[C@@H](NC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)CCc1ccccc1
• InChI: InChI=1S/C29H31N3O3/c1-19(11-12-20-7-3-2-4-8-20)31-27(33)25-24-13-15-29(35-24)18-32(28(34)26(25)29)16-14-21-17-30-23-10-6-5-9-22(21)23/h2-10,13,15,17,19,24-26,30H,11-12,14,16,18H2,1H3,(H,31,33)/t19-,24-,25+,26+,29-/m1/s1
• InChIKey: XDVDTNLLGKCZCX-DNQMDHJBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273842
• PubChem CID: 71753287

理论计算性质

• Acid pKa: 15.426111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5584366
• LogD (pH = 7.4): 3.5584369
• Log P: 3.5584369
• 摩尔折射率: 135.5119 cm^3
• 极化性: 53.44084 Å^3
• 极化表面积: 74.43 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

• 分类: Rare Derivatives of Natural Compounds