(3R,3'R,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-(1-hydroxyethyl)-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: 209679
• Molecular Formular: C22H19N3O6
• Molecular Mass: 421.40276
• Monoisotopic Mass: 421.12738534
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@@H](N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC([C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1)O
• InChI: InChI=1S/C22H19N3O6/c1-10(26)18-16-17(22(24-18)12-4-2-3-5-13(12)23-21(22)29)20(28)25(19(16)27)11-6-7-14-15(8-11)31-9-30-14/h2-8,10,16-18,24,26H,9H2,1H3,(H,23,29)/t10?,16-,17-,18-,22-/m0/s1
• InChIKey: SSKFEUMSKCAJAN-YEKJUJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'R,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-(1-hydroxyethyl)-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'R,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-(1-hydroxyethyl)-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: 164265589
• PubChem CID: 16402897

CALCULATED PROPERTIES

• Acid pKa: 11.472631
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4410576
• LogD (pH = 7.4): 0.21414223
• Log P: 0.6177691
• Molar Refractivity: 106.5996 cm^3
• Polarizability: 41.46471 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds