(1S,5R)-6-(3-methyl-1,2-oxazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 449221
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-13-7-17(24-20-13)18(23)22-11-15-4-5-16(22)12-21(10-15)9-14-3-2-6-19-8-14/h2-3,6-8,15-16H,4-5,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: YSSOXJQAVXZKRG-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methyl-1,2-oxazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-methyl-1,2-oxazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-methylisoxazol-5-yl)carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4451011
• LogD (pH = 7.4): 0.21821934
• Log P: 0.61116135
• Molar Refractivity: 91.168 cm^3
• Polarizability: 34.423668 Å^3
• Polar Surface Area: 62.47 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: -0.74
• LOG S: -0.96
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3