4-acetylphenyl (10S,11R,15S,16R)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraene-16-carboxylate

• ChemBase编号: 192116
• 分子式: C31H24N2O7
• 平均质量: 536.53146
• 单一同位素质量: 536.15835112
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@H]2C=Cc2c1cccc2)C(=O)Oc1ccc(C(=O)C)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C([C@@H]1N2[C@H]([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCCO3)C=Cc1c2cccc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C31H24N2O7/c1-17(34)18-6-10-21(11-7-18)40-31(37)28-27-26(23-12-8-19-4-2-3-5-22(19)33(23)28)29(35)32(30(27)36)20-9-13-24-25(16-20)39-15-14-38-24/h2-13,16,23,26-28H,14-15H2,1H3/t23-,26-,27-,28+/m0/s1
• InChIKey: NBDQXFCQFCHTCC-QWMXJGQVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248026
• PubChem CID: 16397791

理论计算性质

• Acid pKa: 12.056664
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.516519
• LogD (pH = 7.4): 3.5165098
• Log P: 3.5165193
• 摩尔折射率: 143.8983 cm^3
• 极化性: 54.960514 Å^3
• 极化表面积: 102.45 Å^2
• 可自由旋转的化学键: 5
• 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