(1R,3S)-7-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 679748
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(c1nc(C(=O)N3CCCCC3)cnc1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)c1cncc(n1)C(=O)N1CCCCC1)O
• InChI: InChI=1S/C18H26N4O3/c23-14-10-15(24)18(14)4-8-21(9-5-18)16-12-19-11-13(20-16)17(25)22-6-2-1-3-7-22/h11-12,14-15,23-24H,1-10H2/t14-,15+
• InChIKey: XIEWNUBYMYXBIF-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[6-(1-piperidinylcarbonyl)-2-pyrazinyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3817
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3415306
• LogD (pH = 7.4): -0.34152985
• Log P: -0.3415298
• Molar Refractivity: 94.08 cm^3
• Polarizability: 35.56375 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.85
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 2