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

• ChemBase ID: 537066
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCCn1ncc(c1)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)CCCn1ncc(c1)C
• InChI: InChI=1S/C18H22FN3O2/c1-13-9-20-22(10-13)7-3-6-21-11-16(17(12-21)18(23)24)14-4-2-5-15(19)8-14/h2,4-5,8-10,16-17H,3,6-7,11-12H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: QXNSVFKHXPGCAK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2665954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3132331
• LogD (pH = 7.4): -0.31509337
• Log P: -0.31189388
• Molar Refractivity: 101.297 cm^3
• Polarizability: 34.136967 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -5.86
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6