4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[(1S)-1-phenylethyl]butanamide

• ChemBase编号: 181483
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n12c([C@H]3CN(C(=O)CCC(=O)N[C@H](c4ccccc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C)CCC(=O)N1C[C@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O3/c1-16(18-6-3-2-4-7-18)24-21(27)10-11-22(28)25-13-17-12-19(15-25)20-8-5-9-23(29)26(20)14-17/h2-9,16-17,19H,10-15H2,1H3,(H,24,27)/t16-,17+,19+/m0/s1
• InChIKey: OGDPGNFFCJNYMO-YQVWRLOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-[(1S)-1-phenylethyl]butanamide
• IUPAC传统名: 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-[(1S)-1-phenylethyl]butanamide

登记号

• PubChem SID: 164237393
• PubChem CID: 1761601

理论计算性质

• Acid pKa: 15.555462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7127315
• LogD (pH = 7.4): 0.712733
• Log P: 0.71273303
• 摩尔折射率: 113.1378 cm^3
• 极化性: 42.591682 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 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