(3R,3'S,3'aS,6'aR)-5'-(4-methoxyphenyl)-3'-[2-(methylsulfanyl)ethyl]-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: 208898
• Molecular Formular: C23H23N3O4S
• Molecular Mass: 437.51142
• Monoisotopic Mass: 437.14092723
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)OC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H23N3O4S/c1-30-14-9-7-13(8-10-14)26-20(27)18-17(11-12-31-2)25-23(19(18)21(26)28)15-5-3-4-6-16(15)24-22(23)29/h3-10,17-19,25H,11-12H2,1-2H3,(H,24,29)/t17-,18+,19-,23-/m0/s1
• InChIKey: ALQIGNTUYHXJKW-YWNPBTLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(4-methoxyphenyl)-3'-[2-(methylsulfanyl)ethyl]-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-methoxyphenyl)-3'-[2-(methylsulfanyl)ethyl]-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: 164264808
• PubChem CID: 16402490

CALCULATED PROPERTIES

• Acid pKa: 11.534021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32800472
• LogD (pH = 7.4): 1.4043932
• Log P: 2.1186278
• Molar Refractivity: 118.4221 cm^3
• Polarizability: 45.72658 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds