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

• ChemBase ID: 691205
• Molecular Formular: C21H33N3O2S
• Molecular Mass: 391.57062
• Monoisotopic Mass: 391.22934831
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1[C@@H]2C[C@@H](C1)CC2)CC1CCCCC1
• Canonical SMILES: O=S(=O)(c1ncc(n1CC1CCCCC1)CN1C[C@@H]2C[C@@H]1CC2)CC1CC1
• InChI: InChI=1S/C21H33N3O2S/c25-27(26,15-17-6-7-17)21-22-11-20(14-23-12-18-8-9-19(23)10-18)24(21)13-16-4-2-1-3-5-16/h11,16-19H,1-10,12-15H2/t18-,19-/m0/s1
• InChIKey: OMSMMXQIFLNHLK-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7656436
• LogD (pH = 7.4): 3.2994204
• Log P: 3.3130312
• Molar Refractivity: 107.9628 cm^3
• Polarizability: 42.976856 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: 4.15
• LOG S: -4.59
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7