3-(2H-1,3-benzodioxol-5-yl)-N-[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: 216807
• 分子式: C26H23N3O5
• 平均质量: 457.47792
• 单一同位素质量: 457.16377085
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)NCCc1c[nH]c2c1cccc2)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H23N3O5/c30-24(27-10-8-15-12-28-18-4-2-1-3-17(15)18)22-20-7-9-26(34-20)13-29(25(31)23(22)26)16-5-6-19-21(11-16)33-14-32-19/h1-7,9,11-12,20,22-23,28H,8,10,13-14H2,(H,27,30)/t20-,22+,23+,26-/m1/s1
• InChIKey: TYISQZWULVEIOK-NANGSVCXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-[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: 3-(2H-1,3-benzodioxol-5-yl)-N-[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: 164272717
• PubChem CID: 71753256

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.106637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9653506
• LogD (pH = 7.4): 1.9653498
• Log P: 1.9653507
• 摩尔折射率: 122.669 cm^3
• 极化性: 48.515717 Å^3
• 极化表面积: 92.89 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds