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

• ChemBase ID: 415368
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N1(C(=O)CCc2ccc(cc2)O)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H25N3O2S/c24-19-6-2-15(3-7-19)4-8-20(25)23-10-16-1-5-18(23)12-22(9-16)11-17-13-26-14-21-17/h2-3,6-7,13-14,16,18,24H,1,4-5,8-12H2/t16-,18+/m0/s1
• InChIKey: RSFHAJWSJRTVGO-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0831544
• LogD (pH = 7.4): 2.1977272
• Log P: 2.2743504
• Molar Refractivity: 102.7334 cm^3
• Polarizability: 39.837345 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -2.71
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5