N-(4-methylphenyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide

• ChemBase编号: 221073
• 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)CCCC(=O)Nc4ccc(cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O3/c1-16-8-10-19(11-9-16)24-21(27)5-3-6-22(28)25-13-17-12-18(15-25)20-4-2-7-23(29)26(20)14-17/h2,4,7-11,17-18H,3,5-6,12-15H2,1H3,(H,24,27)
• InChIKey: HCXIBHNRUMXIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide
• IUPAC传统名: N-(4-methylphenyl)-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide

登记号

• PubChem SID: 164276983
• PubChem CID: 42648727

理论计算性质

• Acid pKa: 14.5678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.547237
• LogD (pH = 7.4): 1.5472432
• Log P: 1.5472434
• 摩尔折射率: 115.307 cm^3
• 极化性: 42.50651 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