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]propanoic acid

• ChemBase ID: 208980
• Molecular Formular: C25H23N3O7
• Molecular Mass: 477.46602
• Monoisotopic Mass: 477.15360009
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C25H23N3O7/c1-12-2-4-15-14(8-12)25(24(33)26-15)21-20(16(27-25)5-7-19(29)30)22(31)28(23(21)32)10-13-3-6-17-18(9-13)35-11-34-17/h2-4,6,8-9,16,20-21,27H,5,7,10-11H2,1H3,(H,26,33)(H,29,30)/t16?,20-,21+,25?/m1/s1
• InChIKey: PFGHGTKBDRJXQS-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]propanoic acid
• 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]propanoic acid

Database IDs

• PubChem SID: 164264890
• PubChem CID: 16402531

CALCULATED PROPERTIES

• Acid pKa: 3.4822483
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.99831074
• LogD (pH = 7.4): -1.0484039
• Log P: -0.9975441
• Molar Refractivity: 121.3037 cm^3
• Polarizability: 46.843945 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds