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

• ChemBase编号: 200994
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: n12c(C3CN(C(=S)Nc4cc5c(nccc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H20N4OS/c26-20-5-1-4-19-16-9-14(12-25(19)20)11-24(13-16)21(27)23-17-6-7-18-15(10-17)3-2-8-22-18/h1-8,10,14,16H,9,11-13H2,(H,23,27)
• InChIKey: VEDKTJRZLUZOQU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256904
• PubChem CID: 16399761

理论计算性质

• Acid pKa: 9.351059
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2452638
• LogD (pH = 7.4): 2.2801888
• Log P: 2.285312
• 摩尔折射率: 113.5382 cm^3
• 极化性: 43.31533 Å^3
• 极化表面积: 48.47 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