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

• ChemBase ID: 319271
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(c1c(onc1C)C)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)onc1C
• InChI: InChI=1S/C18H25N5O2/c1-11-16(20-10-19-11)9-22-6-14-4-5-15(8-22)23(7-14)18(24)17-12(2)21-25-13(17)3/h10,14-15H,4-9H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: ATEVIESPWPNVQY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9400961
• LogD (pH = 7.4): -0.2697059
• Log P: 0.04129525
• Molar Refractivity: 96.0209 cm^3
• Polarizability: 35.684475 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.51
• LOG S: -2.57
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3