(3R,3'S,5'S)-N-(5-chloro-2-methoxyphenyl)-7-methyl-5'-(2-methylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 216038
• Molecular Formular: C24H28ClN3O3
• Molecular Mass: 441.95042
• Monoisotopic Mass: 441.18191945
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cccc2C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1C)CC(C)C)Cl
• InChI: InChI=1S/C24H28ClN3O3/c1-13(2)10-16-12-18(22(29)26-19-11-15(25)8-9-20(19)31-4)24(28-16)17-7-5-6-14(3)21(17)27-23(24)30/h5-9,11,13,16,18,28H,10,12H2,1-4H3,(H,26,29)(H,27,30)/t16-,18+,24-/m0/s1
• InChIKey: RXZBQXCFHAPIPY-GXYVPTEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,5'S)-N-(5-chloro-2-methoxyphenyl)-7-methyl-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)-7-methyl-5'-(2-methylpropyl)-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

Database IDs

• PubChem SID: 164271948
• PubChem CID: 16406511

CALCULATED PROPERTIES

• Acid pKa: 11.994588
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.770298
• LogD (pH = 7.4): 3.4274383
• Log P: 4.6077795
• Molar Refractivity: 123.6257 cm^3
• Polarizability: 46.945995 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