N-methyl-N'-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl}ethanediamide

• ChemBase编号: 220763
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n12c([C@@H]3CN(C(=O)c4c(NC(=O)C(=O)NC)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CNC(=O)C(=O)Nc1ccccc1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22N4O4/c1-22-19(27)20(28)23-16-6-3-2-5-15(16)21(29)24-10-13-9-14(12-24)17-7-4-8-18(26)25(17)11-13/h2-8,13-14H,9-12H2,1H3,(H,22,27)(H,23,28)
• InChIKey: RNNBHRJKHVEISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]phenyl}ethanediamide
• IUPAC传统名: N-methyl-N'-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]phenyl}ethanediamide

登记号

• PubChem SID: 164276673
• PubChem CID: 42648660

理论计算性质

• Acid pKa: 10.426939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4482945
• LogD (pH = 7.4): 0.44791353
• Log P: 0.44830108
• 摩尔折射率: 110.5415 cm^3
• 极化性: 39.94181 Å^3
• 极化表面积: 98.82 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