(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-3'-(2-methylpropyl)-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: 210181
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)CC(C)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C25H27N3O4/c1-14(2)12-18-20-21(25(27-18)16-9-5-6-10-17(16)26-24(25)31)23(30)28(22(20)29)13-15-8-4-7-11-19(15)32-3/h4-11,14,18,20-21,27H,12-13H2,1-3H3,(H,26,31)/t18?,20-,21+,25?/m1/s1
• InChIKey: HJECLTDIELNFIK-AQDYNUDPSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-3'-(2-methylpropyl)-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'-[(2-methoxyphenyl)methyl]-3'-(2-methylpropyl)-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: 164266091
• PubChem CID: 16403168

理论计算性质

• Acid pKa: 12.501785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19001238
• LogD (pH = 7.4): 1.9181088
• Log P: 2.7878242
• 摩尔折射率: 119.842 cm^3
• 极化性: 46.35482 Å^3
• 极化表面积: 87.74 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

• 分类: Derivatives & analogs of Natural Compounds