2-(3-chloro-4-hydroxyphenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 726738
• Molecular Formular: C17H25ClN2O4
• Molecular Mass: 356.8444
• Monoisotopic Mass: 356.15028497
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C17H25ClN2O4/c1-19(4-5-21)8-13-9-20(10-14(13)11-22)17(24)7-12-2-3-16(23)15(18)6-12/h2-3,6,13-14,21-23H,4-5,7-11H2,1H3/t13-,14-/m1/s1
• InChIKey: FGSPJSBWRYUPGW-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.897484
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1872153
• LogD (pH = 7.4): -1.624219
• Log P: -1.2799478
• Molar Refractivity: 93.93 cm^3
• Polarizability: 36.368732 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.17
• LOG S: -2.39
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7