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

• ChemBase ID: 516358
• Molecular Formular: C26H26F2N2O2S
• Molecular Mass: 468.5586464
• Monoisotopic Mass: 468.16830552
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)F)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H26F2N2O2S/c27-20-6-10-23(11-7-20)33-24-15-25(30(17-24)16-19-4-8-22(31)9-5-19)26(32)29-13-12-18-2-1-3-21(28)14-18/h1-11,14,24-25,31H,12-13,15-17H2,(H,29,32)/t24-,25+/m1/s1
• InChIKey: JIRIJUMGTCCZHX-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.492505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2974927
• LogD (pH = 7.4): 4.8454137
• Log P: 5.1089187
• Molar Refractivity: 128.5207 cm^3
• Polarizability: 49.21113 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.25
• LOG S: -6.03
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8