2-[(3R,3'S,3'aS,6'aR)-5'-(4-methoxyphenyl)-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: 209312
• Molecular Formular: C22H20N4O5
• Molecular Mass: 420.418
• Monoisotopic Mass: 420.14336976
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N1)CC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CC(=O)N)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H20N4O5/c1-31-12-8-6-11(7-9-12)26-19(28)17-15(10-16(23)27)25-22(18(17)20(26)29)13-4-2-3-5-14(13)24-21(22)30/h2-9,15,17-18,25H,10H2,1H3,(H2,23,27)(H,24,30)/t15-,17+,18-,22-/m0/s1
• InChIKey: MQYJBLHFFMMPJS-PBWVOLNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,3'S,3'aS,6'aR)-5'-(4-methoxyphenyl)-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'-(4-methoxyphenyl)-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: 164265222
• PubChem CID: 16402714

CALCULATED PROPERTIES

• Acid pKa: 11.523831
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8336779
• LogD (pH = 7.4): -0.26547644
• Log P: 0.018444823
• Molar Refractivity: 109.191 cm^3
• Polarizability: 42.08133 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds