(3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-3'-(propan-2-yl)-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: 208595
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)C(C)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H25N3O4/c1-13(2)20-18-19(24(26-20)15-9-5-6-10-16(15)25-23(24)30)22(29)27(21(18)28)12-14-8-4-7-11-17(14)31-3/h4-11,13,18-20,26H,12H2,1-3H3,(H,25,30)/t18-,19-,20?,24?/m0/s1
• InChIKey: GWRJPJGBVZPRFD-GPMGNMNSSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-[(2-methoxyphenyl)methyl]-3'-(propan-2-yl)-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)-3'-isopropyl-5'-[(2-methoxyphenyl)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: 164264505
• PubChem CID: 16402333

理论计算性质

• Acid pKa: 12.50178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23346834
• LogD (pH = 7.4): 1.4859769
• Log P: 2.4212093
• 摩尔折射率: 115.164 cm^3
• 极化性: 44.516033 Å^3
• 极化表面积: 87.74 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