(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-benzyl-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: 209900
• Molecular Formular: C27H21N3O5
• Molecular Mass: 467.47274
• Monoisotopic Mass: 467.14812079
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@@H](N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@H]1[C@H](Cc1ccccc1)N[C@@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H21N3O5/c31-24-22-19(12-15-6-2-1-3-7-15)29-27(17-8-4-5-9-18(17)28-26(27)33)23(22)25(32)30(24)16-10-11-20-21(13-16)35-14-34-20/h1-11,13,19,22-23,29H,12,14H2,(H,28,33)/t19-,22+,23-,27-/m0/s1
• InChIKey: CSXVWZJYBOIYDK-HGXGVQFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-benzyl-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: (3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-benzyl-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: 164265810
• PubChem CID: 16403017

CALCULATED PROPERTIES

• Acid pKa: 11.523085
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39513832
• LogD (pH = 7.4): 2.128076
• Log P: 2.9044304
• Molar Refractivity: 125.2561 cm^3
• Polarizability: 48.524025 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds