(10S,11R,15S,16R)-13-(2H-1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraene-16-carboxamide

• ChemBase编号: 196070
• 分子式: C30H25N3O7
• 平均质量: 539.5354
• 单一同位素质量: 539.16925016
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@H]2C=Cc2c1cccc2)C(=O)Nc1cc(ccc1OC)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@@H]1N2[C@H]([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCO3)C=Cc1c2cccc1)OC
• InChI: InChI=1S/C30H25N3O7/c1-37-18-9-12-22(38-2)19(14-18)31-28(34)27-26-25(21-10-7-16-5-3-4-6-20(16)33(21)27)29(35)32(30(26)36)17-8-11-23-24(13-17)40-15-39-23/h3-14,21,25-27H,15H2,1-2H3,(H,31,34)/t21-,25-,26-,27+/m0/s1
• InChIKey: OUVMHTRJLYGUCD-OAHAWELDSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11R,15S,16R)-13-(2H-1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-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-carboxamide
• IUPAC传统名: (10S,11R,15S,16R)-13-(2H-1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-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-carboxamide

登记号

• PubChem SID: 164251980
• PubChem CID: 16398712

理论计算性质

• Acid pKa: 11.285726
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.3840787
• LogD (pH = 7.4): 3.3840241
• Log P: 3.3840795
• 摩尔折射率: 144.962 cm^3
• 极化性: 54.884903 Å^3
• 极化表面积: 106.64 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

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