(3'aS,6'aR)-5'-benzyl-3'-[(3,4-dihydroxyphenyl)methyl]-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: 210359
• 分子式: C27H23N3O5
• 平均质量: 469.48862
• 单一同位素质量: 469.16377085
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)Cc1cc(c(cc1)O)O)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1ccc(c(c1)O)O)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H23N3O5/c31-20-11-10-16(13-21(20)32)12-19-22-23(25(34)30(24(22)33)14-15-6-2-1-3-7-15)27(29-19)17-8-4-5-9-18(17)28-26(27)35/h1-11,13,19,22-23,29,31-32H,12,14H2,(H,28,35)/t19?,22-,23+,27?/m1/s1
• InChIKey: IXPGAMUPYUVAMZ-OHXFUWEMSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-benzyl-3'-[(3,4-dihydroxyphenyl)methyl]-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: (3'aS,6'aR)-5'-benzyl-3'-[(3,4-dihydroxyphenyl)methyl]-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: 164266269
• PubChem CID: 16403256

理论计算性质

• Acid pKa: 9.311835
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.26030684
• LogD (pH = 7.4): 1.9893017
• Log P: 2.5143871
• 摩尔折射率: 128.286 cm^3
• 极化性: 49.12333 Å^3
• 极化表面积: 118.97 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

• 分类: Derivatives & analogs of Natural Compounds