9-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-azaspiro[5.5]undecane

• ChemBase ID: 404036
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1c(noc1C1CN(C2CCC3(CC2)CCNCC3)CCC1)c1cnccc1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C22H31N5O/c1-3-17(15-24-11-1)20-25-21(28-26-20)18-4-2-14-27(16-18)19-5-7-22(8-6-19)9-12-23-13-10-22/h1,3,11,15,18-19,23H,2,4-10,12-14,16H2
• InChIKey: CCFLHPMHVBQDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-azaspiro[5.5]undecane
• Synonyms: 9-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0296288
• LogD (pH = 7.4): -2.3037307
• Log P: 2.889551
• Molar Refractivity: 121.2094 cm^3
• Polarizability: 43.234474 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.53
• LOG S: -3.99
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3