5-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-azabicyclo[3.2.1]octane

• ChemBase ID: 345374
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: C(=O)(c1c(OC23CN(CC2)CCC3)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC12CCCN(C2)CC1)N1CCCC1
• InChI: InChI=1S/C18H24N2O2/c21-17(20-11-3-4-12-20)15-6-1-2-7-16(15)22-18-8-5-10-19(14-18)13-9-18/h1-2,6-7H,3-5,8-14H2
• InChIKey: XRJCJNCWQKGMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-azabicyclo[3.2.1]octane
• Synonyms: 5-[2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5651668
• LogD (pH = 7.4): -0.26749137
• Log P: 1.8157771
• Molar Refractivity: 86.9503 cm^3
• Polarizability: 33.433178 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -2.66
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3