2-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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: 212229
• 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(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CC(=O)N)C(=O)Nc3c2cc(C)cc3)ccc1OC
• InChI: InChI=1S/C26H28N4O6/c1-13-4-6-16-15(10-13)26(25(34)28-16)22-21(17(29-26)12-20(27)31)23(32)30(24(22)33)9-8-14-5-7-18(35-2)19(11-14)36-3/h4-7,10-11,17,21-22,29H,8-9,12H2,1-3H3,(H2,27,31)(H,28,34)/t17?,21-,22+,26?/m1/s1
• InChIKey: IVYVMUFWZXLWBC-UNOUYESJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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'-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164268139
• PubChem CID: 16404328

CALCULATED PROPERTIES

• Acid pKa: 12.731922
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1448048
• LogD (pH = 7.4): 0.4348114
• Log P: 0.72937083
• Molar Refractivity: 130.2854 cm^3
• Polarizability: 50.064575 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