2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-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: 212427
• 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(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)CC(=O)N)C(=O)N2
• InChI: InChI=1S/C25H24N4O6/c1-2-12-3-5-15-14(7-12)25(24(33)27-15)21-20(16(28-25)9-19(26)30)22(31)29(23(21)32)10-13-4-6-17-18(8-13)35-11-34-17/h3-8,16,20-21,28H,2,9-11H2,1H3,(H2,26,30)(H,27,33)/t16?,20-,21+,25?/m1/s1
• InChIKey: RRKLNWQPVHKBCB-LEXRWVGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-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)-5-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: 164268337
• PubChem CID: 16404451

CALCULATED PROPERTIES

• Acid pKa: 12.710773
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0437303
• LogD (pH = 7.4): 0.5327122
• Log P: 0.82385427
• Molar Refractivity: 122.9719 cm^3
• Polarizability: 47.510403 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