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

• ChemBase ID: 530609
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)nc(ccn1)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nccc(n1)N
• InChI: InChI=1S/C16H27N5O2/c1-11-5-20(6-12(2)23-11)7-13-8-21(9-14(13)10-22)16-18-4-3-15(17)19-16/h3-4,11-14,22H,5-10H2,1-2H3,(H2,17,18,19)/t11-,12+,13-,14-/m1/s1
• InChIKey: WBERRIPUDMIDRF-XJFOESAGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417327
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.9963343
• LogD (pH = 7.4): -0.35095927
• Log P: 0.2709924
• Molar Refractivity: 91.8937 cm^3
• Polarizability: 34.311802 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -1.13
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4