(3'aS,6'aR)-3'-benzyl-5-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: 213511
• 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(N2)Cc2ccccc2)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccccc1)C(=O)N2
• InChI: InChI=1S/C28H24ClN3O3/c29-19-11-12-21-20(16-19)28(27(35)30-21)24-23(22(31-28)15-18-9-5-2-6-10-18)25(33)32(26(24)34)14-13-17-7-3-1-4-8-17/h1-12,16,22-24,31H,13-15H2,(H,30,35)/t22?,23-,24+,28?/m1/s1
• InChIKey: NFNFNIQFJVKXLA-WUIRLBBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-5-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-5-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: 164269421
• PubChem CID: 16405089

CALCULATED PROPERTIES

• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.465871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8609786
• LogD (pH = 7.4): 3.5897954
• Log P: 4.2404175
• Molar Refractivity: 133.884 cm^3
• Polarizability: 51.607098 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds