(1R,5S,8S)-3-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase ID: 399250
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: c1(n(c(nc1)C)C)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(n1C)C
• InChI: InChI=1S/C14H23N3O/c1-10-15-6-13(16(10)2)9-17-7-11-4-5-12(8-17)14(11)18-3/h6,11-12,14H,4-5,7-9H2,1-3H3/t11-,12+,14+
• InChIKey: YSZILKJILNZVLK-IMRBUKKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S,8S)-3-[(2,3-dimethylimidazol-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• Synonyms: (8-syn)-3-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8767202
• LogD (pH = 7.4): -0.42941383
• Log P: 0.5190218
• Molar Refractivity: 72.2765 cm^3
• Polarizability: 27.997843 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.01
• LOG S: -0.02
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3