N-[(4-fluorophenyl)methyl]-3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propanamide

• ChemBase ID: 517668
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H23FN2O2/c1-12-10-19(11-16(12,2)21)8-7-15(20)18-9-13-3-5-14(17)6-4-13/h3-6,12,21H,7-11H2,1-2H3,(H,18,20)/t12-,16+/m1/s1
• InChIKey: JXBNWJAGSHBNHJ-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2050745
• LogD (pH = 7.4): -1.0151222
• Log P: 1.207074
• Molar Refractivity: 80.2335 cm^3
• Polarizability: 31.034737 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -2.4
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5