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

• ChemBase ID: 483382
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: N1(C(=O)Cc2cc(O)ccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H23N3O2S/c23-18-3-1-2-14(6-18)7-19(24)22-9-15-4-5-17(22)11-21(8-15)10-16-12-25-13-20-16/h1-3,6,12-13,15,17,23H,4-5,7-11H2/t15-,17+/m0/s1
• InChIKey: QMZBNBFSHRPKLG-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 3-{2-oxo-2-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62893987
• LogD (pH = 7.4): 1.7509787
• Log P: 1.8297818
• Molar Refractivity: 98.1324 cm^3
• Polarizability: 37.997654 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.17
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4