2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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: 211362
• Molecular Formular: C24H22N4O6
• Molecular Mass: 462.45468
• Monoisotopic Mass: 462.15393444
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C24H22N4O6/c1-11-2-4-14-13(6-11)24(23(32)26-14)20-19(15(27-24)8-18(25)29)21(30)28(22(20)31)9-12-3-5-16-17(7-12)34-10-33-16/h2-7,15,19-20,27H,8-10H2,1H3,(H2,25,29)(H,26,32)/t15?,19-,20+,24?/m1/s1
• InChIKey: YVLKSAGVVMHXOC-DSXKJKBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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'-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164267272
• PubChem CID: 16403823

CALCULATED PROPERTIES

• Acid pKa: 12.730992
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4948741
• LogD (pH = 7.4): 0.08473434
• Log P: 0.3792856
• Molar Refractivity: 118.3709 cm^3
• Polarizability: 45.680557 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds