(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloro-3'-(1-hydroxyethyl)-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: 211828
• Molecular Formular: C24H22ClN3O6
• Molecular Mass: 483.90098
• Monoisotopic Mass: 483.11971312
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)C(O)C)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: CC(C1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2ccc(c1C)Cl)O
• InChI: InChI=1S/C24H22ClN3O6/c1-10-14(25)5-4-13-19(10)26-23(32)24(13)18-17(20(27-24)11(2)29)21(30)28(22(18)31)8-12-3-6-15-16(7-12)34-9-33-15/h3-7,11,17-18,20,27,29H,8-9H2,1-2H3,(H,26,32)/t11?,17-,18-,20?,24?/m0/s1
• InChIKey: BWMVPJNRGUQRFV-NSTDDFQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloro-3'-(1-hydroxyethyl)-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: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloro-3'-(1-hydroxyethyl)-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: 164267738
• PubChem CID: 16404100

CALCULATED PROPERTIES

• Acid pKa: 12.401439
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.18085358
• LogD (pH = 7.4): 1.4466106
• Log P: 1.8017498
• Molar Refractivity: 121.2806 cm^3
• Polarizability: 46.98777 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds