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

• ChemBase ID: 585581
• Molecular Formular: C25H25F2N3OS
• Molecular Mass: 453.5473064
• Monoisotopic Mass: 453.16863988
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccn1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H25F2N3OS/c26-19-7-9-22(10-8-19)32-23-15-24(30(17-23)16-21-6-1-2-12-28-21)25(31)29-13-11-18-4-3-5-20(27)14-18/h1-10,12,14,23-24H,11,13,15-17H2,(H,29,31)/t23-,24+/m1/s1
• InChIKey: BGNPHZBYHWFIEZ-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1122265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4367042
• LogD (pH = 7.4): 4.245015
• Log P: 4.2762837
• Molar Refractivity: 123.8607 cm^3
• Polarizability: 47.706997 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.42
• LOG S: -5.9
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8