3-[(3'aS,6'aR)-5'-cycloheptyl-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: 209133
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H27N3O5/c27-17(28)12-11-16-18-19(21(30)26(20(18)29)13-7-3-1-2-4-8-13)23(25-16)14-9-5-6-10-15(14)24-22(23)31/h5-6,9-10,13,16,18-19,25H,1-4,7-8,11-12H2,(H,24,31)(H,27,28)/t16?,18-,19+,23?/m1/s1
• InChIKey: OECOESKZBWEZIY-PBHGZRDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-cycloheptyl-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'-cycloheptyl-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: 164265043
• PubChem CID: 16402622

CALCULATED PROPERTIES

• Acid pKa: 3.6094434
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6157898
• LogD (pH = 7.4): -0.6674476
• Log P: -0.6143156
• Molar Refractivity: 111.4982 cm^3
• Polarizability: 43.29291 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds