(1R,9aR)-1-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 517247
• Molecular Formular: C19H34N4O
• Molecular Mass: 334.49946
• Monoisotopic Mass: 334.27326173
• SMILES: n1c(cc([nH]1)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C)C(C)(C)C
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H34N4O/c1-18(2,3)16-12-15(20-21-16)13-22(4)14-19(24)9-7-11-23-10-6-5-8-17(19)23/h12,17,24H,5-11,13-14H2,1-4H3,(H,20,21)/t17-,19-/m1/s1
• InChIKey: KNEJLDYRMRGSGG-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.731859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6307002
• LogD (pH = 7.4): 0.3881578
• Log P: 2.6977432
• Molar Refractivity: 99.6839 cm^3
• Polarizability: 38.734734 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: 2.87
• LOG S: -3.08
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5