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

• ChemBase ID: 695537
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: C(=O)(c1c(onc1C)C)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1onc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-16(12(2)23-19-11)17(22)21-6-13-3-4-15(21)8-20(5-13)7-14-9-24-10-18-14/h9-10,13,15H,3-8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: UUCNYQPZCFRDOO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)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): -0.108171955
• LogD (pH = 7.4): 0.80661166
• Log P: 0.8486586
• Molar Refractivity: 93.2833 cm^3
• Polarizability: 34.907177 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: -0.37
• LOG S: -2.72
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3