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

• ChemBase ID: 484194
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H25N5O/c1-12-5-16(23-20-12)9-22-7-14-3-4-15(22)8-21(6-14)10-17-13(2)18-11-19-17/h5,11,14-15H,3-4,6-10H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: LEBJUDQHGVGGOY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.055655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1742058
• LogD (pH = 7.4): -0.62998384
• Log P: 0.4051394
• Molar Refractivity: 90.4196 cm^3
• Polarizability: 34.413143 Å^3
• Polar Surface Area: 61.19 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -0.46
• Polar Surface Area: 61.19 Å^2