(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(5-methylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 697047
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H24N4OS/c1-12-5-15(10-24-12)18(23)22-7-14-3-4-16(22)8-21(6-14)9-17-13(2)19-11-20-17/h5,10-11,14,16H,3-4,6-9H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: MGUUGHBESGGIST-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4389855
• LogD (pH = 7.4): 1.3275274
• Log P: 1.7721211
• Molar Refractivity: 96.9998 cm^3
• Polarizability: 36.569496 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.81
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3