(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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: 210123
• Molecular Formular: C24H23N3O5S
• Molecular Mass: 465.52152
• Monoisotopic Mass: 465.13584185
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCSC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CSCC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H23N3O5S/c1-33-9-8-16-19-20(24(26-16)14-4-2-3-5-15(14)25-23(24)30)22(29)27(21(19)28)11-13-6-7-17-18(10-13)32-12-31-17/h2-7,10,16,19-20,26H,8-9,11-12H2,1H3,(H,25,30)/t16-,19+,20-,24-/m0/s1
• InChIKey: YXKLVBVANMTDHK-XXPWESIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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: 164266033
• PubChem CID: 16403132

CALCULATED PROPERTIES

• Acid pKa: 12.501579
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.48157164
• LogD (pH = 7.4): 1.2519401
• Log P: 1.9660472
• Molar Refractivity: 122.5608 cm^3
• Polarizability: 47.55375 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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