(1R,5S,8R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase ID: 412243
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H29N3O/c1-23-18-16-7-8-17(18)13-22(12-16)11-14-9-20-19(21-10-14)15-5-3-2-4-6-15/h9-10,15-18H,2-8,11-13H2,1H3/t16-,17+,18+
• InChIKey: ZVELSHHXAOPAPN-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S,8R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• Synonyms: (8-syn)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.045732524
• LogD (pH = 7.4): 1.8338189
• Log P: 2.8694592
• Molar Refractivity: 92.5977 cm^3
• Polarizability: 36.11472 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -2.33
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4