(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-3'-(1-hydroxyethyl)-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: 210981
• 分子式: C25H25N3O6
• 平均质量: 463.4825
• 单一同位素质量: 463.17433554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N1)C(O)C)C(=O)Nc1c2cc(cc1)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(O)C)C(=O)N2
• InChI: InChI=1S/C25H25N3O6/c1-3-13-4-6-16-15(8-13)25(24(32)26-16)20-19(21(27-25)12(2)29)22(30)28(23(20)31)10-14-5-7-17-18(9-14)34-11-33-17/h4-9,12,19-21,27,29H,3,10-11H2,1-2H3,(H,26,32)/t12?,19-,20-,21?,25?/m0/s1
• InChIKey: JJMPDQAERXSDPT-HWVJPLDGSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-3'-(1-hydroxyethyl)-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'-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-3'-(1-hydroxyethyl)-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: 164266891
• PubChem CID: 16403589

理论计算性质

• Acid pKa: 12.706693
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.43202105
• LogD (pH = 7.4): 1.2294428
• Log P: 1.6422739
• 摩尔折射率: 121.0768 cm^3
• 极化性: 46.897934 Å^3
• 极化表面积: 117.2 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