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

• ChemBase ID: 674906
• Molecular Formular: C20H24FN3OS
• Molecular Mass: 373.4874632
• Monoisotopic Mass: 373.16241162
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@H](C1)Sc1ccc(F)cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)Sc1ccc(cc1)F)NCc1cccnc1
• InChI: InChI=1S/C20H24FN3OS/c1-14(2)24-13-18(26-17-7-5-16(21)6-8-17)10-19(24)20(25)23-12-15-4-3-9-22-11-15/h3-9,11,14,18-19H,10,12-13H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: GCWKQMVWIZMLNE-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64887947
• LogD (pH = 7.4): 2.3768713
• Log P: 2.8123584
• Molar Refractivity: 103.9663 cm^3
• Polarizability: 40.295322 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -3.73
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5