N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)acetamide

• ChemBase编号: 192849
• 分子式: C16H19Cl3N4O2S
• 平均质量: 437.77166
• 单一同位素质量: 436.02942991
• SMILES: n12c([C@@H]3CN(C(=S)NC(C(Cl)(Cl)Cl)NC(=O)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H19Cl3N4O2S/c1-9(24)20-14(16(17,18)19)21-15(26)22-6-10-5-11(8-22)12-3-2-4-13(25)23(12)7-10/h2-4,10-11,14H,5-8H2,1H3,(H,20,24)(H,21,26)/t10?,11-,14?/m0/s1
• InChIKey: NWNJMUITOYPCJP-CVZZAPKMSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)acetamide
• IUPAC传统名: N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]ethyl}acetamide

登记号

• PubChem SID: 164248759
• PubChem CID: 16397929

理论计算性质

• Acid pKa: 9.605498
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0329549
• LogD (pH = 7.4): 1.0305963
• Log P: 1.0329857
• 摩尔折射率: 110.1442 cm^3
• 极化性: 41.30591 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 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