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

• ChemBase编号: 194746
• 分子式: C19H17F2N3O2S
• 平均质量: 389.4189864
• 单一同位素质量: 389.10095424
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4cc(c(cc4)F)F)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H17F2N3O2S/c20-14-5-4-12(7-15(14)21)18(26)22-19(27)23-8-11-6-13(10-23)16-2-1-3-17(25)24(16)9-11/h1-5,7,11,13H,6,8-10H2,(H,22,26,27)/t11?,13-/m0/s1
• InChIKey: XPEUTNRETWJMQH-YUZLPWPTSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluoro-N-[(1S,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-difluoro-N-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide

登记号

• PubChem SID: 164250656
• PubChem CID: 1798200

理论计算性质

• Acid pKa: 13.8803005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0145988
• LogD (pH = 7.4): 2.0145988
• Log P: 2.0145993
• 摩尔折射率: 103.831 cm^3
• 极化性: 37.767532 Å^3
• 极化表面积: 52.65 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