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

• ChemBase ID: 398625
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)nc(cc(n1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-12-5-13(2)20-18(19-12)22-9-16(17(10-22)11-23)8-21-6-14(3)24-15(4)7-21/h5,14-17,23H,6-11H2,1-4H3/t14-,15+,16-,17-/m1/s1
• InChIKey: CJPAWHBYPORCFK-YYIAUSFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4900982
• LogD (pH = 7.4): 0.29262966
• Log P: 0.7682012
• Molar Refractivity: 96.0628 cm^3
• Polarizability: 36.68966 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -1.95
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 4