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

• ChemBase ID: 220004
• Molecular Formular: C23H26FN3O4S
• Molecular Mass: 459.5336432
• Monoisotopic Mass: 459.16280555
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CCSC)C(=O)Nc2c1cc(cc2)F
• Canonical SMILES: CSCC[C@H]1C[C@@H]([C@]2(N1)C(=O)Nc1c2cc(F)cc1)C(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H26FN3O4S/c1-30-15-5-7-20(31-2)19(12-15)25-21(28)17-11-14(8-9-32-3)27-23(17)16-10-13(24)4-6-18(16)26-22(23)29/h4-7,10,12,14,17,27H,8-9,11H2,1-3H3,(H,25,28)(H,26,29)/t14-,17+,23-/m0/s1
• InChIKey: YGRNLWVYLCUAOU-KNUWZQJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275914
• PubChem CID: 17571868

CALCULATED PROPERTIES

• Acid pKa: 11.960251
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3707871
• LogD (pH = 7.4): 2.1050014
• Log P: 2.8726623
• Molar Refractivity: 123.8744 cm^3
• Polarizability: 46.75217 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds