(3R,3'S,3'aS,6'aR)-3'-benzyl-5'-(4-methoxyphenyl)-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: 208282
• Molecular Formular: C27H23N3O4
• Molecular Mass: 453.48922
• Monoisotopic Mass: 453.16885623
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H23N3O4/c1-34-18-13-11-17(12-14-18)30-24(31)22-21(15-16-7-3-2-4-8-16)29-27(23(22)25(30)32)19-9-5-6-10-20(19)28-26(27)33/h2-14,21-23,29H,15H2,1H3,(H,28,33)/t21-,22+,23-,27-/m0/s1
• InChIKey: DDLTZUVTLXWDNV-GIRPNKPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-3'-benzyl-5'-(4-methoxyphenyl)-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: (3R,3'S,3'aS,6'aR)-3'-benzyl-5'-(4-methoxyphenyl)-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: 164264192
• PubChem CID: 16402172

CALCULATED PROPERTIES

• Acid pKa: 11.527524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6142327
• LogD (pH = 7.4): 2.347182
• Log P: 3.1235256
• Molar Refractivity: 125.9524 cm^3
• Polarizability: 48.561707 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds