(3'aS,6'aR)-3'-benzyl-5,7-dimethyl-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 212080
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2ccccc2)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccccc1)C(=O)N2
• InChI: InChI=1S/C30H29N3O3/c1-18-15-19(2)26-22(16-18)30(29(36)31-26)25-24(23(32-30)17-21-11-7-4-8-12-21)27(34)33(28(25)35)14-13-20-9-5-3-6-10-20/h3-12,15-16,23-25,32H,13-14,17H2,1-2H3,(H,31,36)/t23?,24-,25+,30?/m1/s1
• InChIKey: GJHUCIUAAVMMTF-VSSSQIRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-5,7-dimethyl-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-3'-benzyl-5,7-dimethyl-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164267990
• PubChem CID: 16404237

CALCULATED PROPERTIES

• Acid pKa: 12.842517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1092358
• LogD (pH = 7.4): 3.8413937
• Log P: 4.6632156
• Molar Refractivity: 139.1616 cm^3
• Polarizability: 53.27534 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds