3-[(3'aS,6'aR)-5-chloro-7-methyl-2,4',6'-trioxo-5'-(2-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: 211054
• Molecular Formular: C25H24ClN3O5
• Molecular Mass: 481.92816
• Monoisotopic Mass: 481.14044856
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(Cl)cc1C
• InChI: InChI=1S/C25H24ClN3O5/c1-13-11-15(26)12-16-21(13)27-24(34)25(16)20-19(17(28-25)7-8-18(30)31)22(32)29(23(20)33)10-9-14-5-3-2-4-6-14/h2-6,11-12,17,19-20,28H,7-10H2,1H3,(H,27,34)(H,30,31)/t17?,19-,20+,25?/m1/s1
• InChIKey: CYUKBVOPAXCBNU-UIMQCXHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5-chloro-7-methyl-2,4',6'-trioxo-5'-(2-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)-5-chloro-7-methyl-2,4',6'-trioxo-5'-(2-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: 164266964
• PubChem CID: 16403632

CALCULATED PROPERTIES

• Acid pKa: 3.5999382
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.27186415
• LogD (pH = 7.4): 0.20329624
• Log P: 0.27272058
• Molar Refractivity: 125.0966 cm^3
• Polarizability: 48.04918 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds