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

• ChemBase ID: 634775
• Molecular Formular: C18H30N4O4
• Molecular Mass: 366.4552
• Monoisotopic Mass: 366.22670546
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)nc(cc(n1)OC)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C18H30N4O4/c1-12-6-21(7-13(2)26-12)8-14-9-22(10-15(14)11-23)18-19-16(24-3)5-17(20-18)25-4/h5,12-15,23H,6-11H2,1-4H3/t12-,13+,14-,15-/m1/s1
• InChIKey: BOGGDPXWYXEXQT-LXTVHRRPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417327
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.79179114
• LogD (pH = 7.4): 0.9221141
• Log P: 1.3790333
• Molar Refractivity: 100.4332 cm^3
• Polarizability: 38.242954 Å^3
• Polar Surface Area: 80.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.14
• LOG S: -2.69
• Polar Surface Area: 80.18 Å^2
• Rotatable Bonds: 6