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

• ChemBase编号: 217710
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCc2c[nH]c4c2cccc4)C=C3)CN(C1=O)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)Cc1ccncc1)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O3/c30-23(27-12-8-17-13-28-19-4-2-1-3-18(17)19)21-20-5-9-25(32-20)15-29(24(31)22(21)25)14-16-6-10-26-11-7-16/h1-7,9-11,13,20-22,28H,8,12,14-15H2,(H,27,30)/t20-,21+,22+,25-/m0/s1
• InChIKey: JVWWLZIATOOHAQ-OUMCCJGNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273620
• PubChem CID: 71753278

理论计算性质

• Acid pKa: 15.309794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0813562
• LogD (pH = 7.4): 1.1893399
• Log P: 1.1909595
• 摩尔折射率: 119.5802 cm^3
• 极化性: 46.999317 Å^3
• 极化表面积: 87.32 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

• 分类: Derivatives & analogs of Natural Compounds