3-[(3R,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

• ChemBase ID: 209692
• Molecular Formular: C22H19ClN4O4
• Molecular Mass: 438.86366
• Monoisotopic Mass: 438.10948279
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)Cl)[C@@H](N1)CCC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)Cl)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H19ClN4O4/c23-11-5-7-12(8-6-11)27-19(29)17-15(9-10-16(24)28)26-22(18(17)20(27)30)13-3-1-2-4-14(13)25-21(22)31/h1-8,15,17-18,26H,9-10H2,(H2,24,28)(H,25,31)/t15-,17+,18-,22-/m0/s1
• InChIKey: AQTXQMDMTDVYHA-PBWVOLNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
• IUPAC Traditional name: 3-[(3R,3'S,3'aS,6'aR)-5'-(4-chlorophenyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

Database IDs

• PubChem SID: 164265602
• PubChem CID: 6573983

CALCULATED PROPERTIES

• Acid pKa: 11.530318
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3389027
• LogD (pH = 7.4): 0.39130014
• Log P: 1.068822
• Molar Refractivity: 112.2876 cm^3
• Polarizability: 43.28345 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds