1-{5-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 849125
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-12-16(21-11-20-12)10-22-7-14-3-4-15(9-22)23(8-14)19(25)18-6-5-17(26-18)13(2)24/h5-6,11,14-15H,3-4,7-10H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: XVFIHOXCFMDWCK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-[5-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9641695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2818198
• LogD (pH = 7.4): 0.8625722
• Log P: 0.9487867
• Molar Refractivity: 101.9145 cm^3
• Polarizability: 38.586765 Å^3
• Polar Surface Area: 69.3 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: 0.66
• LOG S: -2.48
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4