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

• ChemBase ID: 719983
• Molecular Formular: C14H16N4OS2
• Molecular Mass: 320.43304
• Monoisotopic Mass: 320.07655315
• SMILES: N1(C(=O)[C@@H]2CN(c3nccs3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1nccs1
• InChI: InChI=1S/C14H16N4OS2/c19-13-10-1-2-12(18(13)6-11-8-20-9-16-11)7-17(5-10)14-15-3-4-21-14/h3-4,8-10,12H,1-2,5-7H2/t10-,12+/m0/s1
• InChIKey: NOVQUUSAERPADR-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6448492
• LogD (pH = 7.4): 1.6467161
• Log P: 1.64674
• Molar Refractivity: 82.0118 cm^3
• Polarizability: 31.175379 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.06
• LOG S: -2.79
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3