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]propanamide

• ChemBase ID: 208965
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N1)CCC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H28N4O4/c24-17(28)12-11-16-18-19(21(30)27(20(18)29)13-7-3-1-2-4-8-13)23(26-16)14-9-5-6-10-15(14)25-22(23)31/h5-6,9-10,13,16,18-19,26H,1-4,7-8,11-12H2,(H2,24,28)(H,25,31)/t16?,18-,19+,23?/m1/s1
• InChIKey: ZDQVXJATZQRIFX-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]propanamide
• 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]propanamide

Database IDs

• PubChem SID: 164264875
• PubChem CID: 16402523

CALCULATED PROPERTIES

• Acid pKa: 12.501483
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3580618
• LogD (pH = 7.4): 0.3732771
• Log P: 1.050658
• Molar Refractivity: 113.3204 cm^3
• Polarizability: 43.967793 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds