(3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-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: 207825
• Molecular Formular: C24H24ClN3O5
• Molecular Mass: 469.91746
• Monoisotopic Mass: 469.14044856
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)C(O)C)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(O)C)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C24H24ClN3O5/c1-11-8-14(25)9-16-19(11)26-23(32)24(16)18-17(20(27-24)12(2)29)21(30)28(22(18)31)10-13-4-6-15(33-3)7-5-13/h4-9,12,17-18,20,27,29H,10H2,1-3H3,(H,26,32)/t12?,17-,18-,20?,24?/m0/s1
• InChIKey: HAZDICSIAPABTK-JXCIOEIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-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-chloro-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-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: 164263735
• PubChem CID: 16401938

CALCULATED PROPERTIES

• Acid pKa: 12.565582
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.07620982
• LogD (pH = 7.4): 1.6878605
• Log P: 2.0208452
• Molar Refractivity: 121.9769 cm^3
• Polarizability: 46.98454 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds