(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 729691
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: n1c(onc1C)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-14-21-20(25-22-14)13-24-11-15-6-7-18(24)12-23(10-15)19-8-16-4-2-3-5-17(16)9-19/h2-5,15,18-19H,6-13H2,1H3/t15-,18+/m0/s1
• InChIKey: CLKGXCUEDBWCPC-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.63375187
• LogD (pH = 7.4): 0.6895946
• Log P: 2.8916914
• Molar Refractivity: 99.3871 cm^3
• Polarizability: 37.757835 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -3.0
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3