3-[(3'aS,6'aR)-7-chloro-2,4',6'-trioxo-5'-(2-phenylethyl)-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: 212606
• Molecular Formular: C24H23ClN4O4
• Molecular Mass: 466.91682
• Monoisotopic Mass: 466.14078292
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)N)C(=O)Nc2c1cccc2Cl
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C24H23ClN4O4/c25-15-8-4-7-14-20(15)27-23(33)24(14)19-18(16(28-24)9-10-17(26)30)21(31)29(22(19)32)12-11-13-5-2-1-3-6-13/h1-8,16,18-19,28H,9-12H2,(H2,26,30)(H,27,33)/t16?,18-,19+,24?/m1/s1
• InChIKey: WQDKDQHVIDKJEX-VETPGCHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-7-chloro-2,4',6'-trioxo-5'-(2-phenylethyl)-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-2,4',6'-trioxo-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

Database IDs

• PubChem SID: 164268516
• PubChem CID: 16404559

CALCULATED PROPERTIES

• Acid pKa: 11.538806
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.86451423
• LogD (pH = 7.4): 0.8515957
• Log P: 1.4239979
• Molar Refractivity: 121.8776 cm^3
• Polarizability: 46.978806 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds