4-methyl-N-{2,2,2-trichloro-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}benzamide

• ChemBase编号: 192950
• 分子式: C21H22Cl3N3O2
• 平均质量: 454.77728
• 单一同位素质量: 453.07776
• SMILES: n12c([C@@H]3CN(C(NC(=O)c4ccc(cc4)C)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(cc1)C(=O)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22Cl3N3O2/c1-13-5-7-15(8-6-13)19(29)25-20(21(22,23)24)26-10-14-9-16(12-26)17-3-2-4-18(28)27(17)11-14/h2-8,14,16,20H,9-12H2,1H3,(H,25,29)/t14?,16-,20?/m0/s1
• InChIKey: CYHKENGJIPADSJ-FXUPRZHBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248860
• PubChem CID: 6574642

理论计算性质

• Acid pKa: 15.08791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3932931
• LogD (pH = 7.4): 3.393682
• Log P: 3.393687
• 摩尔折射率: 120.0204 cm^3
• 极化性: 44.51202 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 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