(3S,4R)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 586194
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1c(ncs1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1scnc1C
• InChI: InChI=1S/C17H20N2O2S/c1-11-5-3-4-6-13(11)14-7-19(8-15(14)17(20)21)9-16-12(2)18-10-22-16/h3-6,10,14-15H,7-9H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: UNOVYBGANASGOL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8146992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.103069596
• LogD (pH = 7.4): -0.097624555
• Log P: -0.09666242
• Molar Refractivity: 87.4194 cm^3
• Polarizability: 33.580982 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -5.46
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4