(1R,5S,8R)-3-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 538945
• Molecular Formular: C23H37N3O
• Molecular Mass: 371.55938
• Monoisotopic Mass: 371.29366282
• SMILES: N1(Cc2c(c(CN3CCN(CC3)CC)cc(c2)C)C)C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C23H37N3O/c1-4-24-7-9-25(10-8-24)15-21-11-17(2)12-22(18(21)3)16-26-13-19-5-6-20(14-26)23(19)27/h11-12,19-20,23,27H,4-10,13-16H2,1-3H3/t19-,20+,23+
• InChIKey: XJOYGTFWOOHVBD-NPHXMPSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8R)-3-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-{3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzyl}-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3590457
• LogD (pH = 7.4): -0.23138393
• Log P: 2.8997905
• Molar Refractivity: 114.7794 cm^3
• Polarizability: 44.517345 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -2.17
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5