(1S,4S)-2-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 483937
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1[C@@H]2C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C21H29N3O2S/c1-16(2)15-27(25,26)21-22-11-20(14-23-12-18-8-9-19(23)10-18)24(21)13-17-6-4-3-5-7-17/h3-7,11,16,18-19H,8-10,12-15H2,1-2H3/t18-,19-/m0/s1
• InChIKey: RAINLLYDUKGYLI-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8083727
• LogD (pH = 7.4): 3.3719447
• Log P: 3.386947
• Molar Refractivity: 108.6326 cm^3
• Polarizability: 42.974686 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -4.22
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6