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

• ChemBase ID: 676504
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H34N2O3/c1-15-7-18(5-6-21(15)25-4)10-23-12-19(20(13-23)14-24)11-22-8-16(2)26-17(3)9-22/h5-7,16-17,19-20,24H,8-14H2,1-4H3/t16-,17+,19-,20-/m1/s1
• InChIKey: MTCCOMZZJCBSCV-PIKOESSRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6275566
• LogD (pH = 7.4): -0.065612406
• Log P: 1.9392881
• Molar Refractivity: 105.888 cm^3
• Polarizability: 41.456272 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: 1.68
• LOG S: -2.27
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6