N-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide

• ChemBase编号: 191369
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n12c(C3CN(C(=S)NC(=O)c4cnccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H18N4O2S/c23-16-5-1-4-15-14-7-12(10-22(15)16)9-21(11-14)18(25)20-17(24)13-3-2-6-19-8-13/h1-6,8,12,14H,7,9-11H2,(H,20,24,25)
• InChIKey: GQHUSONDURUMQW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247279
• PubChem CID: 16397649

理论计算性质

• Acid pKa: 13.569651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50685036
• LogD (pH = 7.4): 0.5114631
• Log P: 0.511523
• 摩尔折射率: 101.2413 cm^3
• 极化性: 37.481888 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1
• 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