(1R,5S)-6-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase ID: 548069
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: c1(n(c(cn1)CN1[C@@H]2C[C@H](C1)CCC2)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C21H29N3O3S/c1-27-10-11-28(25,26)21-22-13-20(24(21)15-17-6-3-2-4-7-17)16-23-14-18-8-5-9-19(23)12-18/h2-4,6-7,13,18-19H,5,8-12,14-16H2,1H3/t18-,19+/m1/s1
• InChIKey: CGZLFZWITUZVQS-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-{[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-6-({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095692
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5796009
• LogD (pH = 7.4): 2.4977975
• Log P: 2.540237
• Molar Refractivity: 110.1193 cm^3
• Polarizability: 43.672375 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.01
• LOG S: -1.5
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7