3,4,5-trimethoxy-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide

• ChemBase编号: 194248
• 分子式: C22H25N3O5S
• 平均质量: 443.516
• 单一同位素质量: 443.15149192
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4cc(c(c(c4)OC)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H25N3O5S/c1-28-17-8-14(9-18(29-2)20(17)30-3)21(27)23-22(31)24-10-13-7-15(12-24)16-5-4-6-19(26)25(16)11-13/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H,23,27,31)/t13-,15-/m1/s1
• InChIKey: AIVKMXQXXMVVJY-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trimethoxy-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: 3,4,5-trimethoxy-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: 164250158
• PubChem CID: 16398275

理论计算性质

• Acid pKa: 13.876901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2561811
• LogD (pH = 7.4): 1.2561812
• Log P: 1.2561817
• 摩尔折射率: 122.7878 cm^3
• 极化性: 45.959335 Å^3
• 极化表面积: 80.34 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

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