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

• ChemBase编号: 218908
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: N1(C(=O)[C@@H]2[C@@]3(O[C@H]([C@H]2C(=O)NCCc2c[nH]c4c2cccc4)C=C3)C1)c1noc(c1)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)c1noc(c1)C)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O4/c1-13-10-18(26-31-13)27-12-23-8-6-17(30-23)19(20(23)22(27)29)21(28)24-9-7-14-11-25-16-5-3-2-4-15(14)16/h2-6,8,10-11,17,19-20,25H,7,9,12H2,1H3,(H,24,28)/t17-,19+,20+,23-/m0/s1
• InChIKey: RAPAGQRQJCEFGK-CLWLKPMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274818
• PubChem CID: 71753316

理论计算性质

• Acid pKa: 12.91955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5006812
• LogD (pH = 7.4): 1.5006802
• Log P: 1.5006815
• 摩尔折射率: 113.8073 cm^3
• 极化性: 43.811207 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 5
• 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