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

• ChemBase ID: 859330
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1nccc1C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1nccc1C
• InChI: InChI=1S/C18H20FN3O3/c1-12-5-7-20-22(12)8-6-17(23)21-10-15(16(11-21)18(24)25)13-3-2-4-14(19)9-13/h2-5,7,9,15-16H,6,8,10-11H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: RPAWDXCIRHLUBV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9610212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18616758
• LogD (pH = 7.4): -1.8107005
• Log P: 1.2219981
• Molar Refractivity: 100.9206 cm^3
• Polarizability: 33.955616 Å^3
• Polar Surface Area: 75.43 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: 1.99
• LOG S: -3.42
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5