(1S,4S)-2-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 663900
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H22N4O3/c1-26-17-5-3-4-16(19(17)27-2)20-23-21(28-24-20)14-7-9-18(22-11-14)25-12-13-6-8-15(25)10-13/h3-5,7,9,11,13,15H,6,8,10,12H2,1-2H3/t13-,15-/m0/s1
• InChIKey: GYOOPPBXIQGGBO-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0943832
• LogD (pH = 7.4): 4.171091
• Log P: 4.172167
• Molar Refractivity: 127.2506 cm^3
• Polarizability: 40.870506 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.19
• LOG S: -4.68
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 3