[(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 349874
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(c2ccccc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H28N2O/c1-22(2)13-20-14-23(15-21(20)16-24)12-17-7-6-10-19(11-17)18-8-4-3-5-9-18/h3-11,20-21,24H,12-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: MJIVDVSYXQAXOB-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-(biphenyl-3-ylmethyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.91489
• LogD (pH = 7.4): -0.36254358
• Log P: 2.616114
• Molar Refractivity: 101.6077 cm^3
• Polarizability: 40.915707 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: 2.64
• LOG S: -2.81
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6