(1S,9R)-N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase编号: 189283
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(ccc4OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C20H23N3O4/c1-26-15-6-7-18(27-2)16(9-15)21-20(25)22-10-13-8-14(12-22)17-4-3-5-19(24)23(17)11-13/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,21,25)/t13-,14+/m1/s1
• InChIKey: UGPQOWDCQRDGPP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC传统名: (1S,9R)-N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

登记号

• PubChem SID: 164245193
• PubChem CID: 1794737

理论计算性质

• Acid pKa: 11.648561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9224448
• LogD (pH = 7.4): 0.9224218
• Log P: 0.9224451
• 摩尔折射率: 104.5524 cm^3
• 极化性: 38.36231 Å^3
• 极化表面积: 71.11 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