(1S,5R)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 612641
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cnc(nc1)c1occc1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H28N4O2/c1-2-20(27-7-1)21-22-10-17(11-23-21)14-24-12-16-3-4-19(24)15-25(13-16)18-5-8-26-9-6-18/h1-2,7,10-11,16,18-19H,3-6,8-9,12-15H2/t16-,19-/m1/s1
• InChIKey: ROHYGAKLOTWIAZ-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{[2-(2-furyl)pyrimidin-5-yl]methyl}-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6742318
• LogD (pH = 7.4): 0.3686241
• Log P: 1.694819
• Molar Refractivity: 115.414 cm^3
• Polarizability: 41.19061 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.83
• LOG S: -3.29
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4