(1R,9aR)-1-{[4-(2-methylpropyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 464229
• Molecular Formular: C18H35N3O
• Molecular Mass: 309.49
• Monoisotopic Mass: 309.27801276
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(CC(C)C)CC1)O
• Canonical SMILES: CC(CN1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H35N3O/c1-16(2)14-19-10-12-20(13-11-19)15-18(22)7-5-9-21-8-4-3-6-17(18)21/h16-17,22H,3-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: HMFSLEMWJFSVPF-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[4-(2-methylpropyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-{[4-(2-methylpropyl)piperazin-1-yl]methyl}-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-[(4-isobutylpiperazin-1-yl)methyl]octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.830393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4681315
• LogD (pH = 7.4): -1.5096442
• Log P: 1.9096012
• Molar Refractivity: 93.0068 cm^3
• Polarizability: 36.906666 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -2.05
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4