(3R,3'R,3'aS,6'aR)-5'-phenyl-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: 194842
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[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)c1ccccc1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C22H21N3O3/c1-12(2)18-16-17(20(27)25(19(16)26)13-8-4-3-5-9-13)22(24-18)14-10-6-7-11-15(14)23-21(22)28/h3-12,16-18,24H,1-2H3,(H,23,28)/t16-,17-,18+,22-/m0/s1
• InChIKey: KWFWMNPYWUETQJ-AYMMHLMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'R,3'aS,6'aR)-5'-phenyl-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'R,3'aS,6'aR)-3'-isopropyl-5'-phenyl-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: 164250752
• PubChem CID: 7083165

CALCULATED PROPERTIES

• Acid pKa: 11.52514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14137496
• LogD (pH = 7.4): 1.5770485
• Log P: 2.5123658
• Molar Refractivity: 103.8658 cm^3
• Polarizability: 40.135586 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds