3-[(3R,3'S,3'aS,6'aR)-5'-(3-bromophenyl)-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]propanoic acid

• ChemBase ID: 208951
• Molecular Formular: C22H18BrN3O5
• Molecular Mass: 484.29942
• Monoisotopic Mass: 483.04298269
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(Br)ccc3)[C@@H](N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: OC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cccc(c1)Br)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H18BrN3O5/c23-11-4-3-5-12(10-11)26-19(29)17-15(8-9-16(27)28)25-22(18(17)20(26)30)13-6-1-2-7-14(13)24-21(22)31/h1-7,10,15,17-18,25H,8-9H2,(H,24,31)(H,27,28)/t15-,17+,18-,22-/m0/s1
• InChIKey: FAWIXMDIBGXLTN-PBWVOLNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264861
• PubChem CID: 6576740

CALCULATED PROPERTIES

• Acid pKa: 3.4355066
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4325618
• LogD (pH = 7.4): -0.48700953
• Log P: -0.4321615
• Molar Refractivity: 113.2834 cm^3
• Polarizability: 43.568356 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds