{5-[(1R,5R)-3-azabicyclo[3.3.1]nonane-3-carbonyl]furan-2-yl}methanol

• ChemBase ID: 740440
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C14H19NO3/c16-9-12-4-5-13(18-12)14(17)15-7-10-2-1-3-11(6-10)8-15/h4-5,10-11,16H,1-3,6-9H2
• InChIKey: IIKRTAKAOVLDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(1R,5R)-3-azabicyclo[3.3.1]nonane-3-carbonyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[(1R,5R)-3-azabicyclo[3.3.1]nonane-3-carbonyl]furan-2-yl}methanol
• Synonyms: {5-[(1R*,5S*)-3-azabicyclo[3.3.1]non-3-ylcarbonyl]-2-furyl}methanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 67.8981 cm^3
• Polarizability: 25.794071 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.641007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0452908
• LogD (pH = 7.4): 1.0452906
• Log P: 1.0452908

供应商提供(Chembridge)

• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.05