(3R,3'R,3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-(4-methoxyphenyl)-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: 209646
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2C(O)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H21N3O5/c1-11(26)18-16-17(22(24-18)14-5-3-4-6-15(14)23-21(22)29)20(28)25(19(16)27)12-7-9-13(30-2)10-8-12/h3-11,16-18,24,26H,1-2H3,(H,23,29)/t11?,16-,17-,18-,22-/m0/s1
• InChIKey: JKKMGPVZDDDLSP-CHQUAMPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'R,3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-(4-methoxyphenyl)-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'-(1-hydroxyethyl)-5'-(4-methoxyphenyl)-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: 164265556
• PubChem CID: 16402883

CALCULATED PROPERTIES

• Acid pKa: 11.477159
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2219626
• LogD (pH = 7.4): 0.433247
• Log P: 0.8368644
• Molar Refractivity: 107.2959 cm^3
• Polarizability: 41.47084 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (6:1)
• Classification: Derivatives & analogs of Natural Compounds