1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 763316
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C16H24N2O3/c1-17(2)8-13-9-18(10-14(13)11-19)16(21)7-12-4-3-5-15(20)6-12/h3-6,13-14,19-20H,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: KMWOBJMRBFHAFT-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• Synonyms: 3-{2-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2878003
• LogD (pH = 7.4): -1.8033272
• Log P: -0.5427935
• Molar Refractivity: 82.8329 cm^3
• Polarizability: 31.973246 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -1.77
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5