{[(1R,5S,6S)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase ID: 408951
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C21H32N2O2/c1-15(2)8-9-25-20-7-6-16(10-21(20)24-5)11-23-13-18-17(12-22(3)4)19(18)14-23/h6-8,10,17-19H,9,11-14H2,1-5H3/t17-,18-,19+
• InChIKey: BWFYQKYYGZFZMR-LDLYASANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,5S,6S)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC Traditional name: {[(1R,5S,6S)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• Synonyms: 1-((1R*,5S*,6r)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}-3-azabicyclo[3.1.0]hex-6-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5256078
• LogD (pH = 7.4): -0.74217665
• Log P: 2.8250353
• Molar Refractivity: 104.8534 cm^3
• Polarizability: 40.67528 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -3.5
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8