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

• ChemBase编号: 193380
• 分子式: C21H20Cl3N5O4S
• 平均质量: 544.8386
• 单一同位素质量: 543.03015819
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)c4ccc([N+](=O)[O-])cc4)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(C(Cl)(Cl)Cl)NC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C21H20Cl3N5O4S/c22-21(23,24)19(25-18(31)13-4-6-15(7-5-13)29(32)33)26-20(34)27-9-12-8-14(11-27)16-2-1-3-17(30)28(16)10-12/h1-7,12,14,19H,8-11H2,(H,25,31)(H,26,34)/t12-,14+,19?/m0/s1
• InChIKey: JZJULXMEXPMZDE-OSHZWXCDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249290
• PubChem CID: 16398078

理论计算性质

• Acid pKa: 13.425865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8271437
• LogD (pH = 7.4): 2.8271434
• Log P: 2.8271444
• 摩尔折射率: 138.1394 cm^3
• 极化性: 50.76319 Å^3
• 极化表面积: 110.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds