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

• ChemBase编号: 218793
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)NC(C)C)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)C
• InChI: InChI=1S/C22H25N3O3/c1-13(2)24-20(26)18-17-7-9-22(28-17)12-25(21(27)19(18)22)10-8-14-11-23-16-6-4-3-5-15(14)16/h3-7,9,11,13,17-19,23H,8,10,12H2,1-2H3,(H,24,26)/t17-,18-,19+,22-/m1/s1
• InChIKey: ZVDDYQACVVPTAT-NXWNEQKCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274703
• PubChem CID: 71753314

理论计算性质

• Acid pKa: 15.370685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4575417
• LogD (pH = 7.4): 1.4575417
• Log P: 1.4575417
• 摩尔折射率: 106.2919 cm^3
• 极化性: 41.98977 Å^3
• 极化表面积: 74.43 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

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