[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 816476
• Molecular Formular: C22H36N2O2
• Molecular Mass: 360.53344
• Monoisotopic Mass: 360.2776784
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1cc(c(cc1C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C22H36N2O2/c1-16-8-18(3)20(9-17(16)2)10-24-12-21(22(13-24)15-26)11-23-6-4-19(14-25)5-7-23/h8-9,19,21-22,25-26H,4-7,10-15H2,1-3H3/t21-,22-/m1/s1
• InChIKey: MWPYIGNNTVSURT-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(2,4,5-trimethylbenzyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4353907
• LogD (pH = 7.4): -0.8614945
• Log P: 2.287813
• Molar Refractivity: 110.1374 cm^3
• Polarizability: 42.4052 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -2.68
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6