(1R,9R)-N,N-diethyl-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxamide

• ChemBase编号: 192939
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(C(=O)N([C@@]2(Oc3c([C@@H]1C2)cccc3)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1C(=O)N(C)[C@]2(C[C@H]1c1ccccc1O2)C)CC
• InChI: InChI=1S/C18H24N2O3/c1-5-20(6-2)17(22)15-13-11-18(3,19(4)16(15)21)23-14-10-8-7-9-12(13)14/h7-10,13,15H,5-6,11H2,1-4H3/t13?,15?,18-/m1/s1
• InChIKey: RRVBXHVFYDCHHE-LEHRNKBSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-N,N-diethyl-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-triene-12-carboxamide
• IUPAC传统名: (1R,9R)-N,N-diethyl-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-triene-12-carboxamide

登记号

• PubChem SID: 164248849
• PubChem CID: 16397959

理论计算性质

• Acid pKa: 12.38345
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6142058
• LogD (pH = 7.4): 1.6142014
• Log P: 1.614206
• 摩尔折射率: 88.1677 cm^3
• 极化性: 34.066097 Å^3
• 极化表面积: 49.85 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

• 分类: Derivatives & analogs of Natural Compounds