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

• ChemBase ID: 741432
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(c2c3c(onc3C)ncn2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H27N5O2/c1-13-16-17(19-12-20-18(16)25-21-13)23-9-14(15(10-23)11-24)8-22-6-4-2-3-5-7-22/h12,14-15,24H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: HYCFQSDSLLDZNC-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4684563
• LogD (pH = 7.4): -1.4760594
• Log P: 0.98367304
• Molar Refractivity: 98.392 cm^3
• Polarizability: 37.086033 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -1.27
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4