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

• ChemBase编号: 193117
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(C(=O)N[C@@]2(Oc3c([C@@H]1C2)cccc3)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1C(=O)N[C@]2(C[C@H]1c1ccccc1O2)C)CC
• InChI: InChI=1S/C17H22N2O3/c1-4-19(5-2)16(21)14-12-10-17(3,18-15(14)20)22-13-9-7-6-8-11(12)13/h6-9,12,14H,4-5,10H2,1-3H3,(H,18,20)/t12?,14?,17-/m1/s1
• InChIKey: IQBBFZAIYZOIHP-MKTAYPAQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-N,N-diethyl-9-methyl-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-methyl-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: 164249027
• PubChem CID: 16398004

理论计算性质

• Acid pKa: 10.662544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3905272
• LogD (pH = 7.4): 1.3903193
• Log P: 1.3905299
• 摩尔折射率: 83.271 cm^3
• 极化性: 32.228127 Å^3
• 极化表面积: 58.64 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