2-[(3'aS,6'aR)-5'-(4-butylphenyl)-7-chloro-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: 207830
• Molecular Formular: C26H27ClN4O4
• Molecular Mass: 494.96998
• Monoisotopic Mass: 494.17208304
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)CCCC)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: CCCCc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cc(C)cc2Cl
• InChI: InChI=1S/C26H27ClN4O4/c1-3-4-5-14-6-8-15(9-7-14)31-23(33)20-18(12-19(28)32)30-26(21(20)24(31)34)16-10-13(2)11-17(27)22(16)29-25(26)35/h6-11,18,20-21,30H,3-5,12H2,1-2H3,(H2,28,32)(H,29,35)/t18?,20-,21+,26?/m1/s1
• InChIKey: RPMGTRBJSCHNNU-FOXWCKEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-(4-butylphenyl)-7-chloro-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'-(4-butylphenyl)-7-chloro-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: 164263740
• PubChem CID: 16401943

CALCULATED PROPERTIES

• Acid pKa: 11.315911
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3935747
• LogD (pH = 7.4): 2.906222
• Log P: 3.1407096
• Molar Refractivity: 131.418 cm^3
• Polarizability: 50.478832 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds