2-[(3'aS,6'aR)-5-chloro-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: 211971
• Molecular Formular: C26H27ClN4O6
• Molecular Mass: 526.96878
• Monoisotopic Mass: 526.16191228
• 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(cc2C)Cl
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CC(=O)N)C(=O)Nc3c2cc(Cl)cc3C)ccc1OC
• InChI: InChI=1S/C26H27ClN4O6/c1-12-8-14(27)10-15-22(12)29-25(35)26(15)21-20(16(30-26)11-19(28)32)23(33)31(24(21)34)7-6-13-4-5-17(36-2)18(9-13)37-3/h4-5,8-10,16,20-21,30H,6-7,11H2,1-3H3,(H2,28,32)(H,29,35)/t16?,20-,21+,26?/m1/s1
• InChIKey: YFTHXKRDOWJZIO-USNAGLCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5-chloro-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-chloro-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: 164267881
• PubChem CID: 16404182

CALCULATED PROPERTIES

• Acid pKa: 12.568442
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.40504074
• LogD (pH = 7.4): 1.1034263
• Log P: 1.3334155
• Molar Refractivity: 135.0902 cm^3
• Polarizability: 51.978283 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds