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

• ChemBase ID: 216122
• Molecular Formular: C25H30ClN3O3
• Molecular Mass: 455.977
• Monoisotopic Mass: 455.19756952
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1C)CC(C)C)Cl
• InChI: InChI=1S/C25H30ClN3O3/c1-13(2)8-17-12-19(23(30)27-20-11-16(26)6-7-21(20)32-5)25(29-17)18-10-14(3)9-15(4)22(18)28-24(25)31/h6-7,9-11,13,17,19,29H,8,12H2,1-5H3,(H,27,30)(H,28,31)/t17-,19+,25-/m0/s1
• InChIKey: YPDTVIRAQMJPKU-MVIPISOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272032
• PubChem CID: 16406571

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.269743
• LogD (pH = 7.4): 3.9192417
• Log P: 5.121201
• Molar Refractivity: 128.6669 cm^3
• Polarizability: 48.70816 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 12.0413685

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds