(1R,9aR)-1-({methyl[(5-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 331754
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c([nH]nc1)c1ccccc1)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1cn[nH]c1c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-24(15-18-14-22-23-20(18)17-8-3-2-4-9-17)16-21(26)11-7-13-25-12-6-5-10-19(21)25/h2-4,8-9,14,19,26H,5-7,10-13,15-16H2,1H3,(H,22,23)/t19-,21-/m1/s1
• InChIKey: JXSLOWGYAGSAJZ-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-({methyl[(5-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-({methyl[(3-phenyl-2H-pyrazol-4-yl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-({methyl[(5-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.492392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.680163
• LogD (pH = 7.4): -0.060056463
• Log P: 2.2728922
• Molar Refractivity: 106.5262 cm^3
• Polarizability: 42.4311 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -3.4
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5