3-[(3'aS,6'aR)-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: 212651
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)O)C(=O)Nc2c1cccc2C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C25H25N3O5/c1-14-6-5-9-16-21(14)26-24(33)25(16)20-19(17(27-25)10-11-18(29)30)22(31)28(23(20)32)13-12-15-7-3-2-4-8-15/h2-9,17,19-20,27H,10-13H2,1H3,(H,26,33)(H,29,30)/t17?,19-,20+,25?/m1/s1
• InChIKey: HRLBJLBAUIJCAE-UIMQCXHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-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)-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: 164268561
• PubChem CID: 16404579

CALCULATED PROPERTIES

• Acid pKa: 3.5928488
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.33321297
• LogD (pH = 7.4): -0.38133067
• Log P: -0.33173788
• Molar Refractivity: 120.2918 cm^3
• Polarizability: 46.14439 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