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

• ChemBase ID: 755272
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C16H24N2O2/c1-2-3-14-9-18(10-15(14)17)16(20)8-12-4-6-13(11-19)7-5-12/h4-7,14-15,19H,2-3,8-11,17H2,1H3/t14-,15-/m0/s1
• InChIKey: UQFPGYGURMSSRD-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9762405
• LogD (pH = 7.4): -0.97850955
• Log P: 1.0037328
• Molar Refractivity: 79.9319 cm^3
• Polarizability: 31.36048 Å^3
• Polar Surface Area: 66.56 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: 1.03
• LOG S: -2.1
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5