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

• ChemBase ID: 578333
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1c(OCCN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C21H33N3O2/c1-22-8-10-23(11-9-22)12-13-26-20-5-3-2-4-17(20)14-24-15-18-6-7-19(16-24)21(18)25/h2-5,18-19,21,25H,6-16H2,1H3/t18-,19+,21+
• InChIKey: NGUSKQKHBOCQJD-KXTWHKPSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1153765
• LogD (pH = 7.4): -0.5953574
• Log P: 1.4357163
• Molar Refractivity: 105.888 cm^3
• Polarizability: 41.644756 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -1.09
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6