(3S,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 553517
• Molecular Formular: C18H19FN2O3S
• Molecular Mass: 362.4184632
• Monoisotopic Mass: 362.1100417
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(F)ccc2)C(=O)O)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)C
• InChI: InChI=1S/C18H19FN2O3S/c1-3-15-16(25-10(2)20-15)17(22)21-8-13(14(9-21)18(23)24)11-5-4-6-12(19)7-11/h4-7,13-14H,3,8-9H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: PCUYTVBKJQIUIH-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.453534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3588408
• LogD (pH = 7.4): -0.40448096
• Log P: 2.4433694
• Molar Refractivity: 91.9913 cm^3
• Polarizability: 34.68382 Å^3
• Polar Surface Area: 70.5 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: 1.85
• LOG S: -3.42
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4