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

• ChemBase ID: 443057
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: [C@@H]1([C@@H](CN(C1)CCCSC)c1ccccc1)C(=O)O
• Canonical SMILES: CSCCCN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C15H21NO2S/c1-19-9-5-8-16-10-13(14(11-16)15(17)18)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: KQAWCHWFVZVEAL-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.770747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25539762
• LogD (pH = 7.4): -0.24958667
• Log P: -0.24925144
• Molar Refractivity: 80.0189 cm^3
• Polarizability: 31.268108 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: 2.68
• LOG S: -5.6
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6