[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 671625
• Molecular Formular: C22H36N2O3
• Molecular Mass: 376.53284
• Monoisotopic Mass: 376.27259302
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C22H36N2O3/c1-15-7-22(26-5)16(2)6-19(15)10-24-12-20(21(13-24)14-25)11-23-8-17(3)27-18(4)9-23/h6-7,17-18,20-21,25H,8-14H2,1-5H3/t17-,18+,20-,21-/m1/s1
• InChIKey: MIABFXOTBFAHSE-KOUHRCEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methoxy-2,5-dimethylbenzyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2039785
• LogD (pH = 7.4): 0.22557253
• Log P: 2.4527097
• Molar Refractivity: 110.9292 cm^3
• Polarizability: 43.221348 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -2.76
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6