(1S,5R)-6-(5-methylthiophene-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 864399
• Molecular Formular: C17H21N3OS2
• Molecular Mass: 347.49814
• Monoisotopic Mass: 347.11260431
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H21N3OS2/c1-12-4-14(9-23-12)17(21)20-6-13-2-3-16(20)8-19(5-13)7-15-10-22-11-18-15/h4,9-11,13,16H,2-3,5-8H2,1H3/t13-,16+/m0/s1
• InChIKey: QPXSACIPJPTWJF-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(5-methylthiophene-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(5-methylthiophene-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-methyl-3-thienyl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4085646
• LogD (pH = 7.4): 2.5095243
• Log P: 2.5794845
• Molar Refractivity: 94.2622 cm^3
• Polarizability: 35.782566 Å^3
• Polar Surface Area: 36.44 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: 1.43
• LOG S: -2.96
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3