5-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane

• ChemBase ID: 522289
• Molecular Formular: C18H25ClN2O
• Molecular Mass: 320.8569
• Monoisotopic Mass: 320.16554111
• SMILES: c1(c(c(OC23CN(CC2)CCC3)ccc1)Cl)CN1CCCC1
• Canonical SMILES: Clc1c(cccc1OC12CCCN(C2)CC1)CN1CCCC1
• InChI: InChI=1S/C18H25ClN2O/c19-17-15(13-20-9-1-2-10-20)5-3-6-16(17)22-18-7-4-11-21(14-18)12-8-18/h3,5-6H,1-2,4,7-14H2
• InChIKey: DYKCGJMSXQRBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• Synonyms: 5-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3898125
• LogD (pH = 7.4): 1.0244205
• Log P: 3.063226
• Molar Refractivity: 91.426 cm^3
• Polarizability: 35.852127 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -3.08
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4