2-[(3'aS,6'aR)-5'-benzyl-7-chloro-5-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]acetamide

• ChemBase ID: 210586
• Molecular Formular: C23H21ClN4O4
• Molecular Mass: 452.89024
• Monoisotopic Mass: 452.12513285
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cc(C)cc1Cl
• InChI: InChI=1S/C23H21ClN4O4/c1-11-7-13-19(14(24)8-11)26-22(32)23(13)18-17(15(27-23)9-16(25)29)20(30)28(21(18)31)10-12-5-3-2-4-6-12/h2-8,15,17-18,27H,9-10H2,1H3,(H2,25,29)(H,26,32)/t15?,17-,18+,23?/m1/s1
• InChIKey: IDYAUYJHCDEREF-IBBBCHJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266496
• PubChem CID: 16403370

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.675373
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3880792
• LogD (pH = 7.4): 1.1257422
• Log P: 1.3600968
• Molar Refractivity: 117.4088 cm^3
• Polarizability: 45.069656 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds