3-[(3R,3'S,3'aS,6'aR)-5'-(4-methoxyphenyl)-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: 209977
• Molecular Formular: C23H21N3O6
• Molecular Mass: 435.42934
• Monoisotopic Mass: 435.14303541
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CCC(=O)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H21N3O6/c1-32-13-8-6-12(7-9-13)26-20(29)18-16(10-11-17(27)28)25-23(19(18)21(26)30)14-4-2-3-5-15(14)24-22(23)31/h2-9,16,18-19,25H,10-11H2,1H3,(H,24,31)(H,27,28)/t16-,18+,19-,23-/m0/s1
• InChIKey: IXMYOIIKCORRQG-FAODYONGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,3'S,3'aS,6'aR)-5'-(4-methoxyphenyl)-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-methoxyphenyl)-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: 164265887
• PubChem CID: 16403054

CALCULATED PROPERTIES

• Acid pKa: 3.4442608
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3590006
• LogD (pH = 7.4): -1.4133705
• Log P: -1.358557
• Molar Refractivity: 112.1238 cm^3
• Polarizability: 43.24249 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds