3-[(3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-6,7-dimethyl-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: 207963
• Molecular Formular: C25H24ClN3O5
• Molecular Mass: 481.92816
• Monoisotopic Mass: 481.14044856
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3c(Cl)cccc3)C(N2)CCC(=O)O)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C25H24ClN3O5/c1-12-7-8-15-21(13(12)2)27-24(34)25(15)20-19(17(28-25)9-10-18(30)31)22(32)29(23(20)33)11-14-5-3-4-6-16(14)26/h3-8,17,19-20,28H,9-11H2,1-2H3,(H,27,34)(H,30,31)/t17?,19-,20+,25?/m1/s1
• InChIKey: HSQYHTRAVXDHOS-UIMQCXHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-[(2-chlorophenyl)methyl]-6,7-dimethyl-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'-[(2-chlorophenyl)methyl]-6,7-dimethyl-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: 164263873
• PubChem CID: 16402008

CALCULATED PROPERTIES

• Acid pKa: 3.465427
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.49579325
• LogD (pH = 7.4): 0.4506065
• Log P: 0.49663
• Molar Refractivity: 125.3828 cm^3
• Polarizability: 47.97775 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds