(3'aS,6'aR)-7-chloro-5'-[(4-methoxyphenyl)methyl]-3'-(propan-2-yl)-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: 209299
• Molecular Formular: C24H24ClN3O4
• Molecular Mass: 453.91806
• Monoisotopic Mass: 453.14553394
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N1)C(C)C)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(C)C)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-12(2)19-17-18(24(27-19)15-5-4-6-16(25)20(15)26-23(24)31)22(30)28(21(17)29)11-13-7-9-14(32-3)10-8-13/h4-10,12,17-19,27H,11H2,1-3H3,(H,26,31)/t17-,18-,19?,24?/m0/s1
• InChIKey: AVFBUDDCGRBDQG-BBFQFKIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-5'-[(4-methoxyphenyl)methyl]-3'-(propan-2-yl)-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)-7-chloro-3'-isopropyl-5'-[(4-methoxyphenyl)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: 164265209
• PubChem CID: 16402706

CALCULATED PROPERTIES

• Acid pKa: 11.540305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4776042
• LogD (pH = 7.4): 2.2097907
• Log P: 3.025254
• Molar Refractivity: 119.9688 cm^3
• Polarizability: 46.421974 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds