2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-ethyl-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: 212813
• Molecular Formular: C25H24N4O6
• Molecular Mass: 476.48126
• Monoisotopic Mass: 476.16958451
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N1)CC(=O)N)C(=O)Nc1c2cccc1CC
• Canonical SMILES: CCc1cccc2c1NC(=O)C12NC([C@@H]2[C@H]1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)CC(=O)N
• InChI: InChI=1S/C25H24N4O6/c1-2-13-4-3-5-14-21(13)27-24(33)25(14)20-19(15(28-25)9-18(26)30)22(31)29(23(20)32)10-12-6-7-16-17(8-12)35-11-34-16/h3-8,15,19-20,28H,2,9-11H2,1H3,(H2,26,30)(H,27,33)/t15?,19-,20+,25?/m1/s1
• InChIKey: QYBRQEWQFOTARW-WINOCRGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-ethyl-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-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-ethyl-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: 164268723
• PubChem CID: 16404679

CALCULATED PROPERTIES

• Acid pKa: 12.55943
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0521641
• LogD (pH = 7.4): 0.5283216
• Log P: 0.82385427
• Molar Refractivity: 122.9719 cm^3
• Polarizability: 47.511345 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds