3-[(3'aS,6'aR)-5'-benzyl-6-chloro-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]propanamide

• ChemBase ID: 209210
• Molecular Formular: C24H23ClN4O4
• Molecular Mass: 466.91682
• Monoisotopic Mass: 466.14078292
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)C(N2)CCC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C24H23ClN4O4/c1-12-15(25)8-7-14-20(12)27-23(33)24(14)19-18(16(28-24)9-10-17(26)30)21(31)29(22(19)32)11-13-5-3-2-4-6-13/h2-8,16,18-19,28H,9-11H2,1H3,(H2,26,30)(H,27,33)/t16?,18-,19+,24?/m1/s1
• InChIKey: YUVYOMNLDQYVSI-VETPGCHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-benzyl-6-chloro-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]propanamide
• IUPAC Traditional name: 3-[(3'aS,6'aR)-5'-benzyl-6-chloro-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]propanamide

Database IDs

• PubChem SID: 164265120
• PubChem CID: 16402662

CALCULATED PROPERTIES

• Acid pKa: 12.403647
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.68779826
• LogD (pH = 7.4): 1.0360045
• Log P: 1.648758
• Molar Refractivity: 122.1638 cm^3
• Polarizability: 46.889507 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds