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

• ChemBase ID: 465680
• Molecular Formular: C21H25FN2O2S
• Molecular Mass: 388.4988032
• Monoisotopic Mass: 388.16207727
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(O)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)O)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN2O2S/c1-14(2)23-21(26)20-11-19(27-18-8-6-16(22)7-9-18)13-24(20)12-15-4-3-5-17(25)10-15/h3-10,14,19-20,25H,11-13H2,1-2H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: WAOFZOUNLKSLOM-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.41951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0598736
• LogD (pH = 7.4): 3.523156
• Log P: 3.7264655
• Molar Refractivity: 108.1041 cm^3
• Polarizability: 41.79954 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -4.14
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5