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

• ChemBase ID: 495470
• 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)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccnc1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H25F2N3OS/c26-20-6-8-22(9-7-20)32-23-14-24(30(17-23)16-19-4-2-11-28-15-19)25(31)29-12-10-18-3-1-5-21(27)13-18/h1-9,11,13,15,23-24H,10,12,14,16-17H2,(H,29,31)/t23-,24+/m1/s1
• InChIKey: ZWICKJIYDFSWJJ-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6575303
• LogD (pH = 7.4): 4.040894
• Log P: 4.194812
• Molar Refractivity: 124.3829 cm^3
• Polarizability: 47.706165 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: -5.65
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8