(3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-7-methyl-5'-(2-phenylethyl)-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: 211026
• Molecular Formular: C24H24ClN3O4
• Molecular Mass: 453.91806
• Monoisotopic Mass: 453.14553394
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)C(O)C)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: Clc1cc(C)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)C(O)C)C(=O)N2
• InChI: InChI=1S/C24H24ClN3O4/c1-12-10-15(25)11-16-19(12)26-23(32)24(16)18-17(20(27-24)13(2)29)21(30)28(22(18)31)9-8-14-6-4-3-5-7-14/h3-7,10-11,13,17-18,20,27,29H,8-9H2,1-2H3,(H,26,32)/t13?,17-,18-,20?,24?/m0/s1
• InChIKey: NUECCNYFQWXVIR-GBUCEBEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-7-methyl-5'-(2-phenylethyl)-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)-7-methyl-5'-(2-phenylethyl)-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: 164266936
• PubChem CID: 16403615

CALCULATED PROPERTIES

• Acid pKa: 12.566235
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.52252656
• LogD (pH = 7.4): 2.1341841
• Log P: 2.4671776
• Molar Refractivity: 120.2687 cm^3
• Polarizability: 46.27955 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds