[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 433927
• Molecular Formular: C16H25ClN2O
• Molecular Mass: 296.8355
• Monoisotopic Mass: 296.16554111
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1c(Cl)cccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H25ClN2O/c1-3-18(2)8-14-10-19(11-15(14)12-20)9-13-6-4-5-7-16(13)17/h4-7,14-15,20H,3,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: VGTRFVNKJFVAGL-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[(2-chlorophenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[(2-chlorophenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-(2-chlorobenzyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.887589
• LogD (pH = 7.4): -0.65546656
• Log P: 1.9297411
• Molar Refractivity: 86.0249 cm^3
• Polarizability: 33.550083 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -2.07
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6