2-[(3'aS,6'aR)-5'-(4-butylphenyl)-6,7-dimethyl-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: 215021
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)CCCC)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: CCCCc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C27H30N4O4/c1-4-5-6-16-8-10-17(11-9-16)31-24(33)21-19(13-20(28)32)30-27(22(21)25(31)34)18-12-7-14(2)15(3)23(18)29-26(27)35/h7-12,19,21-22,30H,4-6,13H2,1-3H3,(H2,28,32)(H,29,35)/t19?,21-,22+,27?/m1/s1
• InChIKey: VUIIPJCPWZTCIA-CUSLCAQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-(4-butylphenyl)-6,7-dimethyl-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)-6,7-dimethyl-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: 164270931
• PubChem CID: 16405671

CALCULATED PROPERTIES

• Acid pKa: 11.532612
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1346471
• LogD (pH = 7.4): 2.732717
• Log P: 3.0500863
• Molar Refractivity: 131.6544 cm^3
• Polarizability: 50.331432 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds