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

• ChemBase ID: 378187
• Molecular Formular: C17H21N3OS2
• Molecular Mass: 347.49814
• Monoisotopic Mass: 347.11260431
• SMILES: N1(C(=O)Cc2sccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)Cc1cccs1
• InChI: InChI=1S/C17H21N3OS2/c21-17(6-16-2-1-5-23-16)20-8-13-3-4-15(20)10-19(7-13)9-14-11-22-12-18-14/h1-2,5,11-13,15H,3-4,6-10H2/t13-,15+/m0/s1
• InChIKey: HIMKIYNWCRLGOA-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7100264
• LogD (pH = 7.4): 1.9451144
• Log P: 2.0462284
• Molar Refractivity: 93.0414 cm^3
• Polarizability: 36.06014 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -3.03
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4