(1R,2S,6R,7S)-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 826413
• Molecular Formular: C17H27N3
• Molecular Mass: 273.41638
• Monoisotopic Mass: 273.22049788
• SMILES: c1(n(cnc1)C(C)C)CN1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CC(n1cncc1CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C17H27N3/c1-12(2)20-11-18-7-15(20)8-19-9-16-13-3-4-14(6-5-13)17(16)10-19/h7,11-14,16-17H,3-6,8-10H2,1-2H3/t13-,14+,16-,17+
• InChIKey: CBAIGSQOZZTHSU-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[(3-isopropylimidazol-4-yl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(1-isopropyl-1H-imidazol-5-yl)methyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1039336
• LogD (pH = 7.4): 0.21205592
• Log P: 2.3846996
• Molar Refractivity: 82.6761 cm^3
• Polarizability: 32.190033 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -2.42
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3