(10R,11S,15R,16S)-16-acetyl-13-(2,4-dimethoxyphenyl)-5-methoxy-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraene-12,14-dione

• ChemBase编号: 191635
• 分子式: C25H24N2O6
• 平均质量: 448.46786
• 单一同位素质量: 448.1634365
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2C=Cc2c1ccc(c2)OC)C(=O)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1N([C@@H]2C(=O)C)c2ccc(cc2C=C1)OC
• InChI: InChI=1S/C25H24N2O6/c1-13(28)23-22-21(19-8-5-14-11-15(31-2)6-9-17(14)26(19)23)24(29)27(25(22)30)18-10-7-16(32-3)12-20(18)33-4/h5-12,19,21-23H,1-4H3/t19-,21-,22-,23-/m1/s1
• InChIKey: NPGISMYLIOWKBB-JMJGKCIBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247545
• PubChem CID: 16397698

理论计算性质

• Acid pKa: 12.744807
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4984984
• LogD (pH = 7.4): 2.4984965
• Log P: 2.4984984
• 摩尔折射率: 120.9321 cm^3
• 极化性: 46.04957 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5
• 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