2-[(3'aS,6'aR)-5'-(4-butylphenyl)-5-chloro-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: 210670
• Molecular Formular: C25H25ClN4O4
• Molecular Mass: 480.9434
• Monoisotopic Mass: 480.15643298
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)CCCC)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: CCCCc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C25H25ClN4O4/c1-2-3-4-13-5-8-15(9-6-13)30-22(32)20-18(12-19(27)31)29-25(21(20)23(30)33)16-11-14(26)7-10-17(16)28-24(25)34/h5-11,18,20-21,29H,2-4,12H2,1H3,(H2,27,31)(H,28,34)/t18?,20-,21+,25?/m1/s1
• InChIKey: NLCRWQGQENCJHE-AQDYNUDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-(4-butylphenyl)-5-chloro-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)-5-chloro-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: 164266580
• PubChem CID: 16403428

CALCULATED PROPERTIES

• Acid pKa: 11.516752
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.92021286
• LogD (pH = 7.4): 2.4099813
• Log P: 2.627288
• Molar Refractivity: 126.3768 cm^3
• Polarizability: 48.70369 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