3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-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]propanamide

• ChemBase ID: 212631
• 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)CCC(=O)N)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C25H24N4O6/c1-12-2-4-15-14(8-12)25(24(33)27-15)21-20(16(28-25)5-7-19(26)30)22(31)29(23(21)32)10-13-3-6-17-18(9-13)35-11-34-17/h2-4,6,8-9,16,20-21,28H,5,7,10-11H2,1H3,(H2,26,30)(H,27,33)/t16?,20-,21+,25?/m1/s1
• InChIKey: UBKPUCLUAMBWBG-LEXRWVGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268541
• PubChem CID: 16404568

CALCULATED PROPERTIES

• Acid pKa: 12.731465
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.7601963
• LogD (pH = 7.4): -0.027575366
• Log P: 0.6679468
• Molar Refractivity: 123.1259 cm^3
• Polarizability: 47.511192 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