(3R,3'S,5'R)-7-chloro-N-(2,5-dimethoxyphenyl)-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 220209
• Molecular Formular: C23H26ClN3O4S
• Molecular Mass: 475.98824
• Monoisotopic Mass: 475.13325501
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CCSC)C(=O)Nc2c1cccc2Cl
• Canonical SMILES: CSCC[C@H]1C[C@@H]([C@]2(N1)C(=O)Nc1c2cccc1Cl)C(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H26ClN3O4S/c1-30-14-7-8-19(31-2)18(12-14)25-21(28)16-11-13(9-10-32-3)27-23(16)15-5-4-6-17(24)20(15)26-22(23)29/h4-8,12-13,16,27H,9-11H2,1-3H3,(H,25,28)(H,26,29)/t13-,16+,23-/m0/s1
• InChIKey: BZOVMZCCFAAVFI-LZDDTZTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,5'R)-7-chloro-N-(2,5-dimethoxyphenyl)-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC Traditional name: (3R,3'S,5'R)-7-chloro-N-(2,5-dimethoxyphenyl)-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

Database IDs

• PubChem SID: 164276119
• PubChem CID: 17572037

CALCULATED PROPERTIES

• Acid pKa: 11.425324
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7516085
• LogD (pH = 7.4): 2.4810188
• Log P: 3.334005
• Molar Refractivity: 128.4628 cm^3
• Polarizability: 48.961216 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds