(1R,5S,8R)-3-[(5-ethylfuran-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 782012
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C16H26N2O/c1-4-14-7-8-15(19-14)11-18-9-12-5-6-13(10-18)16(12)17(2)3/h7-8,12-13,16H,4-6,9-11H2,1-3H3/t12-,13+,16+
• InChIKey: KADGPOLDMGECIP-VIKVFOODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-[(5-ethylfuran-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8R)-3-[(5-ethylfuran-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-3-[(5-ethyl-2-furyl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.8825572
• LogD (pH = 7.4): -0.88978755
• Log P: 2.2187002
• Molar Refractivity: 79.147 cm^3
• Polarizability: 30.814342 Å^3
• Polar Surface Area: 19.62 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: 2.66
• LOG S: -2.38
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4