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

• ChemBase ID: 500276
• Molecular Formular: C15H21FN2O2
• Molecular Mass: 280.3378432
• Monoisotopic Mass: 280.15870614
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C15H21FN2O2/c1-2-3-11-8-18(9-13(11)17)15(20)7-10-4-5-14(19)12(16)6-10/h4-6,11,13,19H,2-3,7-9,17H2,1H3/t11-,13-/m0/s1
• InChIKey: BXGSPOPYDSXURS-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.366523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3043321
• LogD (pH = 7.4): -0.05143346
• Log P: 0.74977505
• Molar Refractivity: 75.3133 cm^3
• Polarizability: 29.18515 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -2.12
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4