2-(2,6-dichlorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 826080
• Molecular Formular: C17H24Cl2N2O3
• Molecular Mass: 375.29006
• Monoisotopic Mass: 374.116398
• SMILES: N1(C(=O)Cc2c(Cl)cccc2Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C17H24Cl2N2O3/c1-20(5-6-22)8-12-9-21(10-13(12)11-23)17(24)7-14-15(18)3-2-4-16(14)19/h2-4,12-13,22-23H,5-11H2,1H3/t12-,13-/m1/s1
• InChIKey: AWQXVYOWJKCIOL-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-[{[(3R*,4R*)-1-[(2,6-dichlorophenyl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 96.7539 cm^3
• Polarizability: 37.630913 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.195644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3759217
• LogD (pH = 7.4): -0.7812502
• Log P: 0.82363683

供应商提供(Chembridge)

• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.97