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

• ChemBase编号: 201315
• 分子式: C18H20N4O3S2
• 平均质量: 404.5064
• 单一同位素质量: 404.09768252
• SMILES: n12c(C3CN(C(=S)Nc4ccc(S(=O)(=O)N)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H20N4O3S2/c19-27(24,25)15-6-4-14(5-7-15)20-18(26)21-9-12-8-13(11-21)16-2-1-3-17(23)22(16)10-12/h1-7,12-13H,8-11H2,(H,20,26)(H2,19,24,25)
• InChIKey: JFDPGJPZAJUCMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257225
• PubChem CID: 42648588

理论计算性质

• Acid pKa: 9.239748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7336133
• LogD (pH = 7.4): 0.72779864
• Log P: 0.733688
• 摩尔折射率: 111.7748 cm^3
• 极化性: 41.960026 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 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