(1R,9S)-N-(3-chloro-4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase编号: 200785
• 分子式: C18H17ClFN3OS
• 平均质量: 377.8634832
• 单一同位素质量: 377.07648908
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc(c(cc4)F)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H17ClFN3OS/c19-14-7-13(4-5-15(14)20)21-18(25)22-8-11-6-12(10-22)16-2-1-3-17(24)23(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,21,25)
• InChIKey: RXKCHYZFZMUMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-N-(3-chloro-4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC传统名: (1R,9S)-N-(3-chloro-4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

登记号

• PubChem SID: 164256695
• PubChem CID: 1805548

理论计算性质

• Acid pKa: 9.176425
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.874317
• LogD (pH = 7.4): 2.867559
• Log P: 2.874404
• 摩尔折射率: 104.6381 cm^3
• 极化性: 38.243793 Å^3
• 极化表面积: 35.58 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