ethyl (1S,11S,12R,16S)-14-(2,4-dimethoxyphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-11-carboxylate

• ChemBase编号: 192439
• 分子式: C24H23N3O6
• 平均质量: 449.45592
• 单一同位素质量: 449.15868547
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H]1N([C@@H]2C(=O)OCC)N=Cc2c1cccc2)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCOC(=O)[C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]2N1N=Cc1c2cccc1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C24H23N3O6/c1-4-33-24(30)21-19-18(20-15-8-6-5-7-13(15)12-25-27(20)21)22(28)26(23(19)29)16-10-9-14(31-2)11-17(16)32-3/h5-12,18-21H,4H2,1-3H3/t18-,19+,20+,21-/m0/s1
• InChIKey: DQTOHGRUQVGZIK-BQJUDKOJSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S,11S,12R,16S)-14-(2,4-dimethoxyphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-11-carboxylate
• IUPAC传统名: ethyl (1S,11S,12R,16S)-14-(2,4-dimethoxyphenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-11-carboxylate

登记号

• PubChem SID: 164248349
• PubChem CID: 16397845

理论计算性质

• Acid pKa: 11.548438
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7045457
• LogD (pH = 7.4): 1.7056992
• Log P: 1.7057449
• 摩尔折射率: 117.4228 cm^3
• 极化性: 45.413754 Å^3
• 极化表面积: 97.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers & Rotamers
• 分类: Derivatives & analogs of Natural Compounds