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

• ChemBase ID: 627290
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(CCc1c[nH]nc1)C)O
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)CCc1c[nH]nc1
• InChI: InChI=1S/C16H28N4O/c1-19(10-6-14-11-17-18-12-14)13-16(21)7-4-9-20-8-3-2-5-15(16)20/h11-12,15,21H,2-10,13H2,1H3,(H,17,18)/t15-,16-/m1/s1
• InChIKey: PEOVRKUYFQAZKB-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1815963
• LogD (pH = 7.4): -1.537336
• Log P: 1.1354967
• Molar Refractivity: 86.2675 cm^3
• Polarizability: 33.212486 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: 1.28
• LOG S: -1.42
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5