2-[(3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

• ChemBase ID: 208768
• Molecular Formular: C23H20N4O6
• Molecular Mass: 448.4281
• Monoisotopic Mass: 448.13828438
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@@H](N1)CC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)C[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H20N4O6/c24-17(28)10-14-18-19(23(26-14)12-3-1-2-4-13(12)25-22(23)31)21(30)27(20(18)29)11-5-6-15-16(9-11)33-8-7-32-15/h1-6,9,14,18-19,26H,7-8,10H2,(H2,24,28)(H,25,31)/t14-,18+,19-,23-/m0/s1
• InChIKey: LQIIGBJEKXOORT-ASLVLFSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide
• IUPAC Traditional name: 2-[(3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

Database IDs

• PubChem SID: 164264678
• PubChem CID: 6573566

CALCULATED PROPERTIES

• Acid pKa: 11.519761
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.162874
• LogD (pH = 7.4): -0.5946788
• Log P: -0.31075138
• Molar Refractivity: 113.6852 cm^3
• Polarizability: 43.91335 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds