(3S,4S)-1-[2-(methylsulfanyl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 632117
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccccc1SC
• InChI: InChI=1S/C16H21NO3S/c1-3-6-11-9-17(10-13(11)16(19)20)15(18)12-7-4-5-8-14(12)21-2/h4-5,7-8,11,13H,3,6,9-10H2,1-2H3,(H,19,20)/t11-,13-/m1/s1
• InChIKey: ALEQUSJNJPJPIM-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(methylsulfanyl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(methylsulfanyl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[2-(methylthio)benzoyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.213226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.631836
• LogD (pH = 7.4): -0.08640061
• Log P: 2.938015
• Molar Refractivity: 84.9892 cm^3
• Polarizability: 32.574013 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.39
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5