(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-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: 208087
• Molecular Formular: C23H21N3O5S
• Molecular Mass: 451.49494
• Monoisotopic Mass: 451.12019179
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[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)c1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H21N3O5S/c1-32-9-8-15-18-19(23(25-15)13-4-2-3-5-14(13)24-22(23)29)21(28)26(20(18)27)12-6-7-16-17(10-12)31-11-30-16/h2-7,10,15,18-19,25H,8-9,11H2,1H3,(H,24,29)/t15-,18+,19-,23-/m0/s1
• InChIKey: MKDNVSRAXSLRMW-HZNUMKHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-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'-(2H-1,3-benzodioxol-5-yl)-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: 164263997
• PubChem CID: 16402078

CALCULATED PROPERTIES

• Log P: 1.8995324
• Molar Refractivity: 117.7258 cm^3
• Polarizability: 45.704945 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.529576
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.54709923
• LogD (pH = 7.4): 1.1852875

PROPERTIES

Product Information

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