2-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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]acetamide

• ChemBase ID: 213088
• Molecular Formular: C26H28N4O6
• Molecular Mass: 492.52372
• Monoisotopic Mass: 492.20088464
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)C(N1)CC(=O)N)C(=O)Nc1c2cccc1C
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CC(=O)N)C(=O)Nc3c2cccc3C)ccc1OC
• InChI: InChI=1S/C26H28N4O6/c1-13-5-4-6-15-22(13)28-25(34)26(15)21-20(16(29-26)12-19(27)31)23(32)30(24(21)33)10-9-14-7-8-17(35-2)18(11-14)36-3/h4-8,11,16,20-21,29H,9-10,12H2,1-3H3,(H2,27,31)(H,28,34)/t16?,20-,21+,26?/m1/s1
• InChIKey: KJDHFVIVMXGJFJ-USNAGLCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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]acetamide
• IUPAC Traditional name: 2-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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]acetamide

Database IDs

• PubChem SID: 164268998
• PubChem CID: 16404847

CALCULATED PROPERTIES

• Acid pKa: 12.605951
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1530173
• LogD (pH = 7.4): 0.43050176
• Log P: 0.72937083
• Molar Refractivity: 130.2854 cm^3
• Polarizability: 50.0655 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds