(3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-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: 208883
• Molecular Formular: C24H23N3O5S
• Molecular Mass: 465.52152
• Monoisotopic Mass: 465.13584185
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)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)OCCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H23N3O5S/c1-33-11-8-16-19-20(24(26-16)14-4-2-3-5-15(14)25-23(24)30)22(29)27(21(19)28)13-6-7-17-18(12-13)32-10-9-31-17/h2-7,12,16,19-20,26H,8-11H2,1H3,(H,25,30)/t16-,19+,20-,24-/m0/s1
• InChIKey: JVUFOSHMFTXIFF-XXPWESIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-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'-(2,3-dihydro-1,4-benzodioxin-6-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: 164264793
• PubChem CID: 16402480

CALCULATED PROPERTIES

• Acid pKa: 11.530018
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6572003
• LogD (pH = 7.4): 1.0751877
• Log P: 1.7894316
• Molar Refractivity: 122.9163 cm^3
• Polarizability: 47.541855 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds