(1R,5S,8S)-N,N-dimethyl-3-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 599033
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: c1(n(cnc1)C(C)C)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cncn1C(C)C)C
• InChI: InChI=1S/C16H28N4/c1-12(2)20-11-17-7-15(20)10-19-8-13-5-6-14(9-19)16(13)18(3)4/h7,11-14,16H,5-6,8-10H2,1-4H3/t13-,14+,16+
• InChIKey: RQFSDPUELXEQPJ-FOLVSLTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-N,N-dimethyl-3-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8S)-3-[(3-isopropylimidazol-4-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-3-[(1-isopropyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2822278
• LogD (pH = 7.4): -1.7302788
• Log P: 1.2349601
• Molar Refractivity: 83.9788 cm^3
• Polarizability: 32.60395 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.96
• LOG S: -1.03
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4