(1R,9R)-9-methyl-11-oxo-N-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

• ChemBase编号: 190269
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: C1(=O)C([C@@H]2c3c(O[C@@](N1)(C2)C)cccc3)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)C1C(=O)N[C@]2(C[C@H]1c1ccccc1O2)C
• InChI: InChI=1S/C16H18N2O3/c1-3-8-17-14(19)13-11-9-16(2,18-15(13)20)21-12-7-5-4-6-10(11)12/h3-7,11,13H,1,8-9H2,2H3,(H,17,19)(H,18,20)/t11?,13?,16-/m1/s1
• InChIKey: CUQUFBCHZVNRDZ-IJGSQOGDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-9-methyl-11-oxo-N-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide
• IUPAC传统名: (1R,9R)-9-methyl-11-oxo-N-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide

登记号

• PubChem SID: 164246179
• PubChem CID: 16397482

理论计算性质

• Acid pKa: 10.568907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1844844
• LogD (pH = 7.4): 1.1842266
• Log P: 1.1844877
• 摩尔折射率: 78.0398 cm^3
• 极化性: 30.146265 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

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