3-[(3'aS,6'aR)-5-chloro-5'-[(4-methoxyphenyl)methyl]-7-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: 209801
• Molecular Formular: C25H24ClN3O6
• Molecular Mass: 497.92756
• Monoisotopic Mass: 497.13536318
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)O)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C25H24ClN3O6/c1-12-9-14(26)10-16-21(12)27-24(34)25(16)20-19(17(28-25)7-8-18(30)31)22(32)29(23(20)33)11-13-3-5-15(35-2)6-4-13/h3-6,9-10,17,19-20,28H,7-8,11H2,1-2H3,(H,27,34)(H,30,31)/t17?,19-,20+,25?/m1/s1
• InChIKey: XCSBOTNCFSCJRX-UIMQCXHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5-chloro-5'-[(4-methoxyphenyl)methyl]-7-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-chloro-5'-[(4-methoxyphenyl)methyl]-7-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: 164265711
• PubChem CID: 16402964

CALCULATED PROPERTIES

• Acid pKa: 3.5413907
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.17447117
• LogD (pH = 7.4): -0.24359168
• Log P: -0.17400059
• Molar Refractivity: 126.8048 cm^3
• Polarizability: 48.76191 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds