(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-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 ID: 212425
• Molecular Formular: C25H25N3O6
• Molecular Mass: 463.4825
• Monoisotopic Mass: 463.17433554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N1)C(O)C)C(=O)Nc1c2cccc1CC
• Canonical SMILES: CCc1cccc2c1NC(=O)C12NC([C@@H]2[C@H]1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)C(O)C
• InChI: InChI=1S/C25H25N3O6/c1-3-14-5-4-6-15-21(14)26-24(32)25(15)19-18(20(27-25)12(2)29)22(30)28(23(19)31)10-13-7-8-16-17(9-13)34-11-33-16/h4-9,12,18-20,27,29H,3,10-11H2,1-2H3,(H,26,32)/t12?,18-,19-,20?,25?/m0/s1
• InChIKey: CPBSHRHZWWGOEB-HXNCXLMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-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 Traditional name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-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

Database IDs

• PubChem SID: 164268335
• PubChem CID: 16404449

CALCULATED PROPERTIES

• Acid pKa: 12.556552
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.4404487
• LogD (pH = 7.4): 1.2238173
• Log P: 1.6422739
• Molar Refractivity: 121.0768 cm^3
• Polarizability: 46.89888 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds