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

• ChemBase编号: 194953
• 分子式: C19H20BrN3OS
• 平均质量: 418.3506
• 单一同位素质量: 417.05104528
• SMILES: n12c([C@@H]3CN(C(=S)Nc4c(cc(cc4)C)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(c(c1)Br)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H20BrN3OS/c1-12-5-6-16(15(20)7-12)21-19(25)22-9-13-8-14(11-22)17-3-2-4-18(24)23(17)10-13/h2-7,13-14H,8-11H2,1H3,(H,21,25)/t13?,14-/m0/s1
• InChIKey: CVOPZPPLAQLZKP-KZUDCZAMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250863
• PubChem CID: 1798508

理论计算性质

• Acid pKa: 9.222484
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.409753
• LogD (pH = 7.4): 3.4036696
• Log P: 3.4098313
• 摩尔折射率: 112.2809 cm^3
• 极化性: 41.14039 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