3-methyl-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}butanamide

• ChemBase编号: 225049
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)CC(C)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(CC(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)8-20(26)23-17-6-7-19(22-10-17)24-11-15-9-16(13-24)18-4-3-5-21(27)25(18)12-15/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,23,26)
• InChIKey: FIFAKSCFERHIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}butanamide
• IUPAC传统名: 3-methyl-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}butanamide

登记号

• PubChem SID: 164280959
• PubChem CID: 52905646

理论计算性质

• Acid pKa: 13.665558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7500988
• LogD (pH = 7.4): 2.0355833
• Log P: 2.0409336
• 摩尔折射率: 109.5176 cm^3
• 极化性: 39.772736 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 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