3-[(3'aS,6'aR)-7-chloro-5-methyl-2,4',6'-trioxo-5'-[(1R)-1-phenylethyl]-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: 215394
• Molecular Formular: C25H24ClN3O5
• Molecular Mass: 481.92816
• Monoisotopic Mass: 481.14044856
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)[C@@H](c3ccccc3)C)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)[C@@H](c1ccccc1)C)C(=O)Nc1c2cc(C)cc1Cl
• InChI: InChI=1S/C25H24ClN3O5/c1-12-10-15-21(16(26)11-12)27-24(34)25(15)20-19(17(28-25)8-9-18(30)31)22(32)29(23(20)33)13(2)14-6-4-3-5-7-14/h3-7,10-11,13,17,19-20,28H,8-9H2,1-2H3,(H,27,34)(H,30,31)/t13-,17?,19-,20+,25?/m1/s1
• InChIKey: HWJONCYPAWENCD-UPRWHYJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-7-chloro-5-methyl-2,4',6'-trioxo-5'-[(1R)-1-phenylethyl]-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)-7-chloro-5-methyl-2,4',6'-trioxo-5'-[(1R)-1-phenylethyl]-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: 164271304
• PubChem CID: 16405993

CALCULATED PROPERTIES

• Acid pKa: 3.6079023
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.39968985
• LogD (pH = 7.4): 0.332534
• Log P: 0.40064743
• Molar Refractivity: 124.7604 cm^3
• Polarizability: 48.061832 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds