(3R,3'S,3'aS,6'aR)-5'-(4-acetylphenyl)-3'-benzyl-6-chloro-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: 207906
• Molecular Formular: C29H24ClN3O4
• Molecular Mass: 513.97156
• Monoisotopic Mass: 513.14553394
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)C)cc3)[C@@H](N2)Cc2ccccc2)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: O=C1N(c2ccc(cc2)C(=O)C)C(=O)[C@@H]2[C@H]1[C@H](Cc1ccccc1)N[C@@]12C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C29H24ClN3O4/c1-15-21(30)13-12-20-25(15)31-28(37)29(20)24-23(22(32-29)14-17-6-4-3-5-7-17)26(35)33(27(24)36)19-10-8-18(9-11-19)16(2)34/h3-13,22-24,32H,14H2,1-2H3,(H,31,37)/t22-,23+,24-,29-/m0/s1
• InChIKey: HXCKYPRXEGBRCE-MVPDCNEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(4-acetylphenyl)-3'-benzyl-6-chloro-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)-5'-(4-acetylphenyl)-3'-benzyl-6-chloro-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: 164263816
• PubChem CID: 6572958

CALCULATED PROPERTIES

• Acid pKa: 11.507346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6010234
• LogD (pH = 7.4): 3.3261435
• Log P: 3.9563105
• Molar Refractivity: 139.738 cm^3
• Polarizability: 53.42263 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds