2-[(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-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: 209325
• Molecular Formular: C22H18N4O6
• Molecular Mass: 434.40152
• Monoisotopic Mass: 434.12263432
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)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)OCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H18N4O6/c23-16(27)8-13-17-18(22(25-13)11-3-1-2-4-12(11)24-21(22)30)20(29)26(19(17)28)10-5-6-14-15(7-10)32-9-31-14/h1-7,13,17-18,25H,8-9H2,(H2,23,27)(H,24,30)/t13-,17+,18-,22-/m0/s1
• InChIKey: ORJBKMZAFHXCPU-WBRFWCBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-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'-(2H-1,3-benzodioxol-5-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: 164265235
• PubChem CID: 6573776

CALCULATED PROPERTIES

• Acid pKa: 11.519313
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.052773
• LogD (pH = 7.4): -0.48457858
• Log P: -0.20065044
• Molar Refractivity: 108.4947 cm^3
• Polarizability: 42.082382 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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