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

• ChemBase ID: 392512
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C16H22N4OS/c1-12-4-16(21-18-12)9-20-6-13-2-3-15(20)8-19(5-13)7-14-10-22-11-17-14/h4,10-11,13,15H,2-3,5-9H2,1H3/t13-,15+/m0/s1
• InChIKey: KKLOTKSFONNLKA-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-methyl-5-isoxazolyl)methyl]-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): -1.3226644
• LogD (pH = 7.4): 0.45417935
• Log P: 1.2125028
• Molar Refractivity: 87.682 cm^3
• Polarizability: 33.619267 Å^3
• Polar Surface Area: 45.4 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: 0.11
• LOG S: -0.61
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4