3-[(3'aS,6'aR)-7-chloro-5'-[(4-methoxyphenyl)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]propanamide

• ChemBase ID: 208720
• Molecular Formular: C24H23ClN4O5
• Molecular Mass: 482.91622
• Monoisotopic Mass: 482.13569754
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N1)CCC(=O)N)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)N)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C24H23ClN4O5/c1-34-13-7-5-12(6-8-13)11-29-21(31)18-16(9-10-17(26)30)28-24(19(18)22(29)32)14-3-2-4-15(25)20(14)27-23(24)33/h2-8,16,18-19,28H,9-11H2,1H3,(H2,26,30)(H,27,33)/t16?,18-,19+,24?/m1/s1
• InChIKey: VRQNZLXFCFAANY-VETPGCHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-7-chloro-5'-[(4-methoxyphenyl)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]propanamide
• IUPAC Traditional name: 3-[(3'aS,6'aR)-7-chloro-5'-[(4-methoxyphenyl)methyl]-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: 164264630
• PubChem CID: 16402390

CALCULATED PROPERTIES

• Acid pKa: 11.538736
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3108319
• LogD (pH = 7.4): 0.40527534
• Log P: 0.97766536
• Molar Refractivity: 123.5858 cm^3
• Polarizability: 47.687756 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds