(1R,5S,8R)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 639884
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: [C@@H]12[C@H]([C@@H](CN(C1)C/C=C/c1ccc(cc1)OC)CC2)N(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C19H28N2O/c1-20(2)19-16-8-9-17(19)14-21(13-16)12-4-5-15-6-10-18(22-3)11-7-15/h4-7,10-11,16-17,19H,8-9,12-14H2,1-3H3/b5-4+/t16-,17+,19+
• InChIKey: PHKCDSFWNIQMFL-GMRNKCLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8R)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2337646
• LogD (pH = 7.4): -0.22827914
• Log P: 2.8886144
• Molar Refractivity: 93.8642 cm^3
• Polarizability: 36.414783 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -3.09
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5