[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 674589
• Molecular Formular: C21H31FN2O2
• Molecular Mass: 362.4814432
• Monoisotopic Mass: 362.23695646
• SMILES: N1(C[C@H]2[C@H](CN(C2)C/C=C/c2ccc(F)cc2)CO)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c1-16-10-24(11-17(2)26-16)13-19-12-23(14-20(19)15-25)9-3-4-18-5-7-21(22)8-6-18/h3-8,16-17,19-20,25H,9-15H2,1-2H3/b4-3+/t16-,17+,19-,20+/m0/s1
• InChIKey: JLYUCAYUKKZWSQ-CGTYMMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0552309
• LogD (pH = 7.4): 0.62765825
• Log P: 2.3361557
• Molar Refractivity: 104.9186 cm^3
• Polarizability: 40.33907 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -2.57
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6