(1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 770222
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c4c(non4)ccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C18H19N5O2S/c24-18-13-4-5-15(23(18)8-14-10-26-11-19-14)9-22(7-13)6-12-2-1-3-16-17(12)21-25-20-16/h1-3,10-11,13,15H,4-9H2/t13-,15+/m0/s1
• InChIKey: PYLHERAJAWJAFO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8998436
• LogD (pH = 7.4): 0.8530826
• Log P: 1.4870728
• Molar Refractivity: 97.521 cm^3
• Polarizability: 38.206375 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.97
• LOG S: -2.72
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4