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

• ChemBase ID: 446389
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1c(OC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccccc1OC
• InChI: InChI=1S/C20H32N2O3/c1-15-8-21(9-16(2)25-15)11-18-12-22(13-19(18)14-23)10-17-6-4-5-7-20(17)24-3/h4-7,15-16,18-19,23H,8-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: RLOZZQZCRXMGQZ-UKBAYJJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9836986
• LogD (pH = 7.4): -0.34509936
• Log P: 1.4258668
• Molar Refractivity: 100.8468 cm^3
• Polarizability: 39.690548 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: 1.22
• LOG S: -1.78
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6