N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 225746
• 分子式: C24H22N4O4
• 平均质量: 430.45588
• 单一同位素质量: 430.1641052
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5cc6c(OCO6)cc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H22N4O4/c29-23-3-1-2-19-17-8-15(12-28(19)23)11-27(13-17)22-7-5-18(10-25-22)26-24(30)16-4-6-20-21(9-16)32-14-31-20/h1-7,9-10,15,17H,8,11-14H2,(H,26,30)
• InChIKey: DYLIYAJFFYEOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-2H-1,3-benzodioxole-5-carboxamide

登记号

• PubChem SID: 164281656
• PubChem CID: 71753520

理论计算性质

• Acid pKa: 11.784945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8017982
• LogD (pH = 7.4): 2.0805037
• Log P: 2.0862179
• 摩尔折射率: 122.1785 cm^3
• 极化性: 44.463696 Å^3
• 极化表面积: 84.0 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