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

• ChemBase ID: 626820
• Molecular Formular: C18H19FN2O3S
• Molecular Mass: 362.4184632
• Monoisotopic Mass: 362.1100417
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(ncs1)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H19FN2O3S/c1-11-16(25-10-20-11)6-7-17(22)21-8-14(15(9-21)18(23)24)12-2-4-13(19)5-3-12/h2-5,10,14-15H,6-9H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: QDWLVRCVZWCVEU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.403135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90154696
• LogD (pH = 7.4): -0.8521862
• Log P: 1.9347233
• Molar Refractivity: 91.7301 cm^3
• Polarizability: 34.94737 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.7
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5