3-[(3'aS,6'aR)-5,7-dimethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

• ChemBase ID: 213681
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)N)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(C)cc1C
• InChI: InChI=1S/C26H28N4O4/c1-14-12-15(2)22-17(13-14)26(25(34)28-22)21-20(18(29-26)8-9-19(27)31)23(32)30(24(21)33)11-10-16-6-4-3-5-7-16/h3-7,12-13,18,20-21,29H,8-11H2,1-2H3,(H2,27,31)(H,28,34)/t18?,20-,21+,26?/m1/s1
• InChIKey: JLRMLSBSAUWVEO-FOXWCKEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5,7-dimethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
• IUPAC Traditional name: 3-[(3'aS,6'aR)-5,7-dimethyl-2,4',6'-trioxo-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

Database IDs

• PubChem SID: 164269591
• PubChem CID: 16405177

CALCULATED PROPERTIES

• Acid pKa: 12.84223
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6081554
• LogD (pH = 7.4): 1.1256502
• Log P: 1.8467959
• Molar Refractivity: 127.1552 cm^3
• Polarizability: 48.587364 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds