[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase ID: 448642
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H27N5O2/c1-12-5-22(6-13(2)25-12)7-14-8-23(9-15(14)10-24)18-16-3-4-19-17(16)20-11-21-18/h3-4,11-15,24H,5-10H2,1-2H3,(H,19,20,21)/t12-,13+,14-,15-/m1/s1
• InChIKey: MFYWEIKHOGHLBS-LXTVHRRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.556878
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.835015
• LogD (pH = 7.4): 0.09719845
• Log P: 0.88735634
• Molar Refractivity: 98.2864 cm^3
• Polarizability: 37.702183 Å^3
• Polar Surface Area: 77.51 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: 0.12
• LOG S: -0.81
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 4