(3R,3'S,3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-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: 208949
• Molecular Formular: C24H25N3O4S
• Molecular Mass: 451.538
• Monoisotopic Mass: 451.1565773
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCSC)Cc1ccc(cc1)OC
• Canonical SMILES: CSCC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc(cc1)OC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H25N3O4S/c1-31-15-9-7-14(8-10-15)13-27-21(28)19-18(11-12-32-2)26-24(20(19)22(27)29)16-5-3-4-6-17(16)25-23(24)30/h3-10,18-20,26H,11-13H2,1-2H3,(H,25,30)/t18-,19+,20-,24-/m0/s1
• InChIKey: LMEDERUBZMRBBY-VKDGWMQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-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)methyl]-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: 164264859
• PubChem CID: 16402515

CALCULATED PROPERTIES

• Acid pKa: 12.501579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26247638
• LogD (pH = 7.4): 1.4710354
• Log P: 2.1851423
• Molar Refractivity: 123.2571 cm^3
• Polarizability: 47.579422 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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