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

• ChemBase编号: 217904
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2ccccc2)C=C3)CN(C1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)NCc1ccccc1
• InChI: InChI=1S/C26H25N3O3/c30-24(28-14-17-6-2-1-3-7-17)22-21-10-12-26(32-21)16-29(25(31)23(22)26)13-11-18-15-27-20-9-5-4-8-19(18)20/h1-10,12,15,21-23,27H,11,13-14,16H2,(H,28,30)/t21-,22-,23+,26-/m0/s1
• InChIKey: KQJNAGFUOFNHFR-WOLJRWFJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273814
• PubChem CID: 25581981

理论计算性质

• Acid pKa: 15.288099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4086318
• LogD (pH = 7.4): 2.4086318
• Log P: 2.4086318
• 摩尔折射率: 121.7371 cm^3
• 极化性: 47.90624 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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