(1R,5S)-8-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 748756
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2[C@H]3CC[C@@H]2CNC3)cc1
• Canonical SMILES: N1C[C@@H]2CC[C@H](C1)N2c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-2-5-16(6-3-1)7-4-8-20-25-22(28-26-20)17-9-12-21(24-13-17)27-18-10-11-19(27)15-23-14-18/h1-3,5-6,9,12-13,18-19,23H,4,7-8,10-11,14-15H2/t18-,19+
• InChIKey: ULHWATPWUCBYGP-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-8-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-8-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4212339
• LogD (pH = 7.4): 2.9897435
• Log P: 4.5144677
• Molar Refractivity: 120.546 cm^3
• Polarizability: 42.04102 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.7
• LOG S: -4.09
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6