(3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 494633
• Molecular Formular: C16H19ClFNO3
• Molecular Mass: 327.7783632
• Monoisotopic Mass: 327.10374937
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C16H19ClFNO3/c1-3-4-10-7-19(8-11(10)16(21)22)15(20)13-12(18)6-5-9(2)14(13)17/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
• InChIKey: GJBMXVMLGXJTMF-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.05903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1170683
• LogD (pH = 7.4): 0.44572607
• Log P: 3.5699658
• Molar Refractivity: 82.2927 cm^3
• Polarizability: 31.118881 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.59
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4