(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-5'-(4-methoxyphenyl)-7-methyl-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: 210608
• Molecular Formular: C28H24ClN3O4
• Molecular Mass: 501.96086
• Monoisotopic Mass: 501.14553394
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N2)Cc2ccccc2)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C28H24ClN3O4/c1-15-20(29)13-12-19-24(15)30-27(35)28(19)23-22(21(31-28)14-16-6-4-3-5-7-16)25(33)32(26(23)34)17-8-10-18(36-2)11-9-17/h3-13,21-23,31H,14H2,1-2H3,(H,30,35)/t21-,22+,23-,28-/m0/s1
• InChIKey: UUIUYODJCQVIOQ-KYALDGGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-5'-(4-methoxyphenyl)-7-methyl-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-6-chloro-5'-(4-methoxyphenyl)-7-methyl-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: 164266518
• PubChem CID: 6574845

CALCULATED PROPERTIES

• Acid pKa: 11.514983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8003695
• LogD (pH = 7.4): 3.5324876
• Log P: 4.2409916
• Molar Refractivity: 135.7984 cm^3
• Polarizability: 52.205177 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds