[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase ID: 692646
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: N1(c2c3c(onc3C)ncn2)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)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H27N5O3/c1-11-4-22(5-12(2)25-11)6-14-7-23(8-15(14)9-24)17-16-13(3)21-26-18(16)20-10-19-17/h10-12,14-15,24H,4-9H2,1-3H3/t11-,12+,14-,15-/m1/s1
• InChIKey: IVOBVOIFVUYEDC-AYRXBEOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417403
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0456188
• LogD (pH = 7.4): -0.29755503
• Log P: 0.30338782
• Molar Refractivity: 99.5611 cm^3
• Polarizability: 37.800095 Å^3
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.58
• LOG S: -0.33
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 4