1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 671845
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: n1c(N2C[C@@H](O[C@@H](C2)C)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C14H22N4O2/c1-10-7-18(8-11(2)20-10)14-15-5-3-13(16-14)17-6-4-12(19)9-17/h3,5,10-12,19H,4,6-9H2,1-2H3/t10-,11+,12?
• InChIKey: JEVJFMUXWTZGHE-FOSCPWQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.28729665
• LogD (pH = 7.4): 1.3083408
• Log P: 1.4118161
• Molar Refractivity: 78.61 cm^3
• Polarizability: 29.110518 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.4
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2