(3R,3'S,3'aS,6'aR)-3'-benzyl-5'-(2,5-dimethoxyphenyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase编号: 210475
• 分子式: C28H25N3O5
• 平均质量: 483.5152
• 单一同位素质量: 483.17942092
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)Cc1ccccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1cccc2)OC
• InChI: InChI=1S/C28H25N3O5/c1-35-17-12-13-22(36-2)21(15-17)31-25(32)23-20(14-16-8-4-3-5-9-16)30-28(24(23)26(31)33)18-10-6-7-11-19(18)29-27(28)34/h3-13,15,20,23-24,30H,14H2,1-2H3,(H,29,34)/t20-,23+,24-,28-/m0/s1
• InChIKey: LHJNKQMANJQWDP-BMEWAZJXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-3'-benzyl-5'-(2,5-dimethoxyphenyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC传统名: (3R,3'S,3'aS,6'aR)-3'-benzyl-5'-(2,5-dimethoxyphenyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

登记号

• PubChem SID: 164266385
• PubChem CID: 16403308

理论计算性质

• Acid pKa: 11.486367
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45657077
• LogD (pH = 7.4): 2.189408
• Log P: 2.9658544
• 摩尔折射率: 132.4156 cm^3
• 极化性: 51.08869 Å^3
• 极化表面积: 96.97 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

• 简要说明: Rotamers (3:2)
• 分类: Derivatives & analogs of Natural Compounds