2-({[(3R,4R)-4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 692536
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1ccc(cc1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C17H28N2O2/c1-14-3-5-15(6-4-14)9-19-11-16(17(12-19)13-21)10-18(2)7-8-20/h3-6,16-17,20-21H,7-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: CCHMDNXNNZTSJP-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(4-methylbenzyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6481795
• LogD (pH = 7.4): -1.9407481
• Log P: 0.79220784
• Molar Refractivity: 87.805 cm^3
• Polarizability: 34.074776 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -1.14
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7