1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 347608
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H25FN2O2/c1-4-5-13-10-20(11-15(13)19(2)3)17(22)9-12-6-7-16(21)14(18)8-12/h6-8,13,15,21H,4-5,9-11H2,1-3H3/t13-,15-/m1/s1
• InChIKey: JLDGDANCLUDBQU-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• Synonyms: 4-{2-[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-2-oxoethyl}-2-fluorophenol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.76054585
• LogD (pH = 7.4): 0.80831236
• Log P: 1.4977403
• Molar Refractivity: 85.3826 cm^3
• Polarizability: 32.85679 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.318889
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.14
• LOG S: -2.7
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1