(11S,12R,16S)-14-(4-acetylphenyl)-11-(2H-1,3-benzodioxole-5-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase编号: 198871
• 分子式: C30H22N2O6
• 平均质量: 506.50548
• 单一同位素质量: 506.14778643
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccc(C(=O)C)cc1)[C@H](N1C2c2c(C=C1)cccc2)C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2C2N1C=Cc1c2cccc1)c1ccc(cc1)C(=O)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H22N2O6/c1-16(33)17-6-9-20(10-7-17)32-29(35)24-25(30(32)36)27(28(34)19-8-11-22-23(14-19)38-15-37-22)31-13-12-18-4-2-3-5-21(18)26(24)31/h2-14,24-27H,15H2,1H3/t24-,25+,26?,27-/m0/s1
• InChIKey: IQSLRJPXFMEAQS-UEEAVMEZSA-N

名称和登记号

名称

• IUPAC标准名: (11S,12R,16S)-14-(4-acetylphenyl)-11-(2H-1,3-benzodioxole-5-carbonyl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione
• IUPAC传统名: (11S,12R,16S)-14-(4-acetylphenyl)-11-(2H-1,3-benzodioxole-5-carbonyl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione

登记号

• PubChem SID: 164254781
• PubChem CID: 16399273

理论计算性质

• Acid pKa: 12.029157
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7483826
• LogD (pH = 7.4): 3.1744342
• Log P: 3.1837842
• 摩尔折射率: 136.6218 cm^3
• 极化性: 52.399952 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 4
• 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