(8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 201666
• 分子式: C23H20Cl2N4O2
• 平均质量: 455.3365
• 单一同位素质量: 454.09633126
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1c(Cl)cccc1Cl)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(/N=C/c2c(Cl)cccc2Cl)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H20Cl2N4O2/c1-23(2)21-14(13-6-3-4-9-18(13)27-21)10-19-22(31)28(12-20(30)29(19)23)26-11-15-16(24)7-5-8-17(15)25/h3-9,11,19,27H,10,12H2,1-2H3/b26-11+/t19-/m0/s1
• InChIKey: GWTHSZQIRBQCSV-PBWVZGNXSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164257576
• PubChem CID: 9620254

理论计算性质

• Acid pKa: 15.111829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0526776
• LogD (pH = 7.4): 4.05268
• Log P: 4.0526805
• 摩尔折射率: 120.9009 cm^3
• 极化性: 47.129772 Å^3
• 极化表面积: 68.77 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