(3R,3'R,3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-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: 210407
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)[C@@H](N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2C(O)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H23N3O5/c1-12(27)19-17-18(23(25-19)15-5-3-4-6-16(15)24-22(23)30)21(29)26(20(17)28)11-13-7-9-14(31-2)10-8-13/h3-10,12,17-19,25,27H,11H2,1-2H3,(H,24,30)/t12?,17-,18-,19-,23-/m0/s1
• InChIKey: KEGUYSHCKXWNRV-SLSOFGESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'R,3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-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'R,3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-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: 164266317
• PubChem CID: 16403281

CALCULATED PROPERTIES

• Acid pKa: 12.498261
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1564833
• LogD (pH = 7.4): 0.50001866
• Log P: 0.9033791
• Molar Refractivity: 112.1309 cm^3
• Polarizability: 43.32025 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds