(11S,12R,16S)-11-acetyl-14-(2,5-dimethoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase编号: 199542
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1C2c2c(C=C1)cccc2)C(=O)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)[C@@H]2[C@H](C1=O)C1N([C@@H]2C(=O)C)C=Cc2c1cccc2)OC
• InChI: InChI=1S/C24H22N2O5/c1-13(27)21-19-20(22-16-7-5-4-6-14(16)10-11-25(21)22)24(29)26(23(19)28)17-12-15(30-2)8-9-18(17)31-3/h4-12,19-22H,1-3H3/t19-,20+,21-,22?/m1/s1
• InChIKey: MYAGCLQIUTYAEN-NJDFBWEVSA-N

名称和登记号

名称

• IUPAC标准名: (11S,12R,16S)-11-acetyl-14-(2,5-dimethoxyphenyl)-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)-11-acetyl-14-(2,5-dimethoxyphenyl)-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: 164255452
• PubChem CID: 16399423

理论计算性质

• Acid pKa: 12.710895
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9656774
• LogD (pH = 7.4): 2.17005
• Log P: 2.262947
• 摩尔折射率: 113.1125 cm^3
• 极化性: 43.506813 Å^3
• 极化表面积: 76.15 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

• 简要说明: Rotamers (2:1)
• 分类: Derivatives & analogs of Natural Compounds