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

• ChemBase编号: 225054
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)C(=C)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(C(=C)C)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H22N4O2/c1-13(2)20(26)22-16-6-7-18(21-9-16)23-10-14-8-15(12-23)17-4-3-5-19(25)24(17)11-14/h3-7,9,14-15H,1,8,10-12H2,2H3,(H,22,26)
• InChIKey: HANVSQFUKNDXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-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}prop-2-enamide
• IUPAC传统名: 2-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}prop-2-enamide

登记号

• PubChem SID: 164280964
• PubChem CID: 52905652

理论计算性质

• Acid pKa: 13.909759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4757098
• LogD (pH = 7.4): 1.7554547
• Log P: 1.7606535
• 摩尔折射率: 104.7459 cm^3
• 极化性: 37.68991 Å^3
• 极化表面积: 65.54 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