2-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-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: 212353
• Molecular Formular: C27H30N4O6
• Molecular Mass: 506.5503
• Monoisotopic Mass: 506.2165347
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)C(N1)CC(=O)N)C(=O)Nc1c2cccc1CC
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CC(=O)N)C(=O)Nc3c2cccc3CC)ccc1OC
• InChI: InChI=1S/C27H30N4O6/c1-4-15-6-5-7-16-23(15)29-26(35)27(16)22-21(17(30-27)13-20(28)32)24(33)31(25(22)34)11-10-14-8-9-18(36-2)19(12-14)37-3/h5-9,12,17,21-22,30H,4,10-11,13H2,1-3H3,(H2,28,32)(H,29,35)/t17?,21-,22+,27?/m1/s1
• InChIKey: IPOBZGPDCBNMIG-VKKUGUIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-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-ethyl-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: 164268263
• PubChem CID: 16404409

CALCULATED PROPERTIES

• Acid pKa: 12.560061
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.7020947
• LogD (pH = 7.4): 0.8783987
• Log P: 1.1739395
• Molar Refractivity: 134.8864 cm^3
• Polarizability: 51.89828 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds