(3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(propan-2-yl)-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: 209003
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC([C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCCO3)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C24H23N3O5/c1-12(2)20-18-19(24(26-20)14-5-3-4-6-15(14)25-23(24)30)22(29)27(21(18)28)13-7-8-16-17(11-13)32-10-9-31-16/h3-8,11-12,18-20,26H,9-10H2,1-2H3,(H,25,30)/t18-,19-,20-,24-/m0/s1
• InChIKey: MEAVPTKGSWSXIY-XHOYROJHSA-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'-(propan-2-yl)-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'-isopropyl-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: 164264913
• PubChem CID: 16402544

CALCULATED PROPERTIES

• Acid pKa: 11.525223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62824243
• LogD (pH = 7.4): 1.0901812
• Log P: 2.0254984
• Molar Refractivity: 114.8232 cm^3
• Polarizability: 44.476933 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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