(1R,5S,8R)-N,N-dimethyl-3-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 476395
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: n1(ncc(c1)CN1C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)c1cc(ccc1)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H28N4/c1-15-5-4-6-19(9-15)24-12-16(10-21-24)11-23-13-17-7-8-18(14-23)20(17)22(2)3/h4-6,9-10,12,17-18,20H,7-8,11,13-14H2,1-3H3/t17-,18+,20+
• InChIKey: QYJHQBBHCIZNGR-RUYXUALKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3714585
• LogD (pH = 7.4): 0.08185643
• Log P: 3.0356097
• Molar Refractivity: 100.4853 cm^3
• Polarizability: 39.22928 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: 2.86
• LOG S: -3.0
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4