(3R,3'S,5'S)-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 216032
• Molecular Formular: C23H26ClN3O3
• Molecular Mass: 427.92384
• Monoisotopic Mass: 427.16626939
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)CC(C)C)Cl
• InChI: InChI=1S/C23H26ClN3O3/c1-13(2)10-15-12-17(21(28)25-19-11-14(24)8-9-20(19)30-3)23(27-15)16-6-4-5-7-18(16)26-22(23)29/h4-9,11,13,15,17,27H,10,12H2,1-3H3,(H,25,28)(H,26,29)/t15-,17+,23-/m0/s1
• InChIKey: SLKDYJURTYHIJA-JCEJCQQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,5'S)-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC Traditional name: (3R,3'S,5'S)-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylpropyl)-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

Database IDs

• PubChem SID: 164271942
• PubChem CID: 16406506

CALCULATED PROPERTIES

• Acid pKa: 11.966708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2767776
• LogD (pH = 7.4): 2.9439464
• Log P: 4.094358
• Molar Refractivity: 118.5845 cm^3
• Polarizability: 45.183155 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds