(1S,9R)-N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase编号: 194742
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc(ccc4OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(c(c1)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C20H23N3O3S/c1-25-15-6-7-18(26-2)16(9-15)21-20(27)22-10-13-8-14(12-22)17-4-3-5-19(24)23(17)11-13/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,21,27)/t13?,14-/m0/s1
• InChIKey: CMIZLCIYFQYSGJ-KZUDCZAMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC传统名: (1S,9R)-N-(2,5-dimethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

登记号

• PubChem SID: 164250652
• PubChem CID: 1748494

理论计算性质

• Acid pKa: 10.856116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8123128
• LogD (pH = 7.4): 1.8121704
• Log P: 1.8123147
• 摩尔折射率: 112.5433 cm^3
• 极化性: 41.70715 Å^3
• 极化表面积: 54.04 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