4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one

• ChemBase ID: 510513
• Molecular Formular: C17H22FN5O2
• Molecular Mass: 347.3872832
• Monoisotopic Mass: 347.17575319
• SMILES: n1c(nnn1CCCC(=O)N1C[C@@]([C@@H](C1)C)(O)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C17H22FN5O2/c1-12-10-22(11-17(12,2)25)15(24)4-3-9-23-20-16(19-21-23)13-5-7-14(18)8-6-13/h5-8,12,25H,3-4,9-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: NNOKEXNXLKVELT-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
• Synonyms: (3R*,4R*)-1-{4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoyl}-3,4-dimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9084524
• LogD (pH = 7.4): 1.9084526
• Log P: 1.9084526
• Molar Refractivity: 113.9207 cm^3
• Polarizability: 34.888103 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.06
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5