(1S,5R)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 466946
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)noc(c1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)17-5-16(20-24-17)18(23)22-7-13-3-4-15(22)9-21(6-13)8-14-10-25-11-19-14/h5,10-13,15H,3-4,6-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: PBLNSTPPKQEDFE-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96788526
• LogD (pH = 7.4): 1.9412426
• Log P: 1.9906341
• Molar Refractivity: 97.3154 cm^3
• Polarizability: 36.818287 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.05
• LOG S: -3.18
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4