(1S,9R)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 214634
• 分子式: C22H18Cl2N2O3
• 平均质量: 429.29592
• 单一同位素质量: 428.06944781
• SMILES: n12c([C@@H]3CN(C(=O)c4oc(c5c(cc(cc5)Cl)Cl)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1ccc(o1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H18Cl2N2O3/c23-15-4-5-16(17(24)9-15)19-6-7-20(29-19)22(28)25-10-13-8-14(12-25)18-2-1-3-21(27)26(18)11-13/h1-7,9,13-14H,8,10-12H2
• InChIKey: LHPQSRRKPNSPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164270544
• PubChem CID: 16405405

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0198255
• LogD (pH = 7.4): 3.0198257
• Log P: 3.0198257
• 摩尔折射率: 114.1789 cm^3
• 极化性: 43.556942 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 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