(3'aS,6'aR)-5'-(4-acetylphenyl)-3'-(1H-indol-3-ylmethyl)-6,7-dimethyl-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: 211176
• 分子式: C32H28N4O4
• 平均质量: 532.58912
• 单一同位素质量: 532.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)C(N2)Cc2c[nH]c3c2cccc3)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: CC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C32H28N4O4/c1-16-8-13-23-28(17(16)2)34-31(40)32(23)27-26(25(35-32)14-20-15-33-24-7-5-4-6-22(20)24)29(38)36(30(27)39)21-11-9-19(10-12-21)18(3)37/h4-13,15,25-27,33,35H,14H2,1-3H3,(H,34,40)/t25?,26-,27+,32?/m1/s1
• InChIKey: ADFLRTWCVUDHAX-XKOGGIFOSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-(4-acetylphenyl)-3'-(1H-indol-3-ylmethyl)-6,7-dimethyl-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'-(4-acetylphenyl)-3'-(1H-indol-3-ylmethyl)-6,7-dimethyl-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: 164267086
• PubChem CID: 16403709

理论计算性质

• Acid pKa: 11.53142
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3757933
• LogD (pH = 7.4): 3.1037407
• Log P: 3.9644492
• 摩尔折射率: 151.0609 cm^3
• 极化性: 58.507595 Å^3
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 4
• 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