(3S,4R)-4-(3-fluorophenyl)-1-[3-(methylsulfanyl)propyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 321776
• Molecular Formular: C15H20FNO2S
• Molecular Mass: 297.3882032
• Monoisotopic Mass: 297.11987811
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C15H20FNO2S/c1-20-7-3-6-17-9-13(14(10-17)15(18)19)11-4-2-5-12(16)8-11/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: WCVVHDKLJDBOTN-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-[3-(methylsulfanyl)propyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-[3-(methylsulfanyl)propyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-[3-(methylthio)propyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5478265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10936873
• LogD (pH = 7.4): -0.10858093
• Log P: -0.10673281
• Molar Refractivity: 80.2353 cm^3
• Polarizability: 30.939608 Å^3
• Polar Surface Area: 40.54 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: 2.73
• LOG S: -5.77
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6