3-[(3'aS,6'aR)-5'-cyclohexyl-7-methyl-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: 209745
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCC3)C(N1)CCC(=O)O)C(=O)Nc1c2cccc1C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCC1)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C23H27N3O5/c1-12-6-5-9-14-19(12)24-22(31)23(14)18-17(15(25-23)10-11-16(27)28)20(29)26(21(18)30)13-7-3-2-4-8-13/h5-6,9,13,15,17-18,25H,2-4,7-8,10-11H2,1H3,(H,24,31)(H,27,28)/t15?,17-,18+,23?/m1/s1
• InChIKey: CNUXTOQYWCNBPK-IBBBCHJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-cyclohexyl-7-methyl-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-[(3'aS,6'aR)-5'-cyclohexyl-7-methyl-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: 164265655
• PubChem CID: 16402932

CALCULATED PROPERTIES

• Acid pKa: 3.5704517
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.54701096
• LogD (pH = 7.4): -0.5953478
• Log P: -0.545687
• Molar Refractivity: 111.9384 cm^3
• Polarizability: 43.219105 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