3-[(3R,3'S,3'aS,6'aR)-5'-(4-acetylphenyl)-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: 207935
• Molecular Formular: C24H21N3O6
• Molecular Mass: 447.44004
• Monoisotopic Mass: 447.14303541
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)[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)c1ccc(cc1)C(=O)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H21N3O6/c1-12(28)13-6-8-14(9-7-13)27-21(31)19-17(10-11-18(29)30)26-24(20(19)22(27)32)15-4-2-3-5-16(15)25-23(24)33/h2-9,17,19-20,26H,10-11H2,1H3,(H,25,33)(H,29,30)/t17-,19+,20-,24-/m0/s1
• InChIKey: DUWSVUOOLWWGQG-GHCZAOPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,3'S,3'aS,6'aR)-5'-(4-acetylphenyl)-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'-(4-acetylphenyl)-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: 164263845
• PubChem CID: 16401996

CALCULATED PROPERTIES

• Acid pKa: 3.399351
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6432519
• LogD (pH = 7.4): -1.7111006
• Log P: -1.6434501
• Molar Refractivity: 116.0634 cm^3
• Polarizability: 44.45873 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds