3,4-dimethoxy-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide

• ChemBase编号: 193949
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4cc(c(cc4)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1OC)C(=O)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O4S/c1-27-17-7-6-14(9-18(17)28-2)20(26)22-21(29)23-10-13-8-15(12-23)16-4-3-5-19(25)24(16)11-13/h3-7,9,13,15H,8,10-12H2,1-2H3,(H,22,26,29)/t13-,15-/m1/s1
• InChIKey: DSNBJZDRWMZWQT-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide
• IUPAC传统名: 3,4-dimethoxy-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide

登记号

• PubChem SID: 164249859
• PubChem CID: 1798188

理论计算性质

• Acid pKa: 13.954889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4138525
• LogD (pH = 7.4): 1.4138526
• Log P: 1.4138529
• 摩尔折射率: 116.3246 cm^3
• 极化性: 43.423874 Å^3
• 极化表面积: 71.11 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds