(3'aS,6'aR)-3'-benzyl-7-chloro-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: 212039
• Molecular Formular: C28H24ClN3O3
• Molecular Mass: 485.96146
• Monoisotopic Mass: 485.15061932
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)Cc1ccccc1)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1ccccc1)NC12C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C28H24ClN3O3/c29-20-13-7-12-19-24(20)30-27(35)28(19)23-22(21(31-28)16-18-10-5-2-6-11-18)25(33)32(26(23)34)15-14-17-8-3-1-4-9-17/h1-13,21-23,31H,14-16H2,(H,30,35)/t21?,22-,23+,28?/m1/s1
• InChIKey: PNXBTSJDAGGTCW-PHZBOBDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-7-chloro-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-7-chloro-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: 164267949
• PubChem CID: 16404219

CALCULATED PROPERTIES

• Acid pKa: 11.539355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8447925
• LogD (pH = 7.4): 3.5747833
• Log P: 4.2404175
• Molar Refractivity: 133.884 cm^3
• Polarizability: 51.623573 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