(1R,9aR)-1-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 635595
• Molecular Formular: C20H34N4O
• Molecular Mass: 346.51016
• Monoisotopic Mass: 346.27326173
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H34N4O/c1-23(14-18-16-8-3-2-4-9-17(16)21-22-18)15-20(25)11-7-13-24-12-6-5-10-19(20)24/h19,25H,2-15H2,1H3,(H,21,22)/t19-,20-/m1/s1
• InChIKey: GUILGCQLHJATLD-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.819438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5135778
• LogD (pH = 7.4): 0.39099595
• Log P: 2.5892239
• Molar Refractivity: 103.105 cm^3
• Polarizability: 39.769657 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -3.23
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4