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

• ChemBase ID: 531422
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O)C)C
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24FN3O3/c1-12-16(13(2)23(3)22-12)7-8-19(25)24-10-17(18(11-24)20(26)27)14-5-4-6-15(21)9-14/h4-6,9,17-18H,7-8,10-11H2,1-3H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: LMBPBDFIPSHHCB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.000068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2838345
• LogD (pH = 7.4): -1.3268027
• Log P: 1.4601293
• Molar Refractivity: 110.6367 cm^3
• Polarizability: 37.45947 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: 2.36
• LOG S: -3.94
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5