2-[(3'aS,6'aR)-5'-cyclohexyl-6,7-dimethyl-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: 209179
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCC3)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCC1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C23H28N4O4/c1-11-8-9-14-19(12(11)2)25-22(31)23(14)18-17(15(26-23)10-16(24)28)20(29)27(21(18)30)13-6-4-3-5-7-13/h8-9,13,15,17-18,26H,3-7,10H2,1-2H3,(H2,24,28)(H,25,31)/t15?,17-,18+,23?/m1/s1
• InChIKey: GVZBCTQZBYHBOZ-IBBBCHJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-cyclohexyl-6,7-dimethyl-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'-cyclohexyl-6,7-dimethyl-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: 164265089
• PubChem CID: 16402642

CALCULATED PROPERTIES

• Acid pKa: 12.615814
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.57220876
• LogD (pH = 7.4): 1.0270529
• Log P: 1.344271
• Molar Refractivity: 114.0468 cm^3
• Polarizability: 43.81842 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds