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

• ChemBase ID: 395875
• Molecular Formular: C16H31N3O3S
• Molecular Mass: 345.50064
• Monoisotopic Mass: 345.20861287
• SMILES: S(=O)(=O)(N1CCC(NC[C@]2([C@@H]3N(CCC2)CCCC3)O)CC1)C
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CNC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H31N3O3S/c1-23(21,22)19-11-6-14(7-12-19)17-13-16(20)8-4-10-18-9-3-2-5-15(16)18/h14-15,17,20H,2-13H2,1H3/t15-,16-/m1/s1
• InChIKey: ZYZPJDQTEGUERK-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.840753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.439112
• LogD (pH = 7.4): -4.1701837
• Log P: -0.8161302
• Molar Refractivity: 91.2411 cm^3
• Polarizability: 37.015408 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -2.0
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3