(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 656196
• Molecular Formular: C20H24FN3O2S
• Molecular Mass: 389.4868632
• Monoisotopic Mass: 389.15732624
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)Sc1ccc(F)cc1)Cc1cnccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1)Sc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2S/c1-26-10-9-23-20(25)19-11-18(27-17-6-4-16(21)5-7-17)14-24(19)13-15-3-2-8-22-12-15/h2-8,12,18-19H,9-11,13-14H2,1H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: JODBLGJKABYINS-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-fluorophenyl)thio]-N-(2-methoxyethyl)-1-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.554394
• LogD (pH = 7.4): 1.8666016
• Log P: 1.9919999
• Molar Refractivity: 105.8424 cm^3
• Polarizability: 41.000187 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.2
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7