9-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 759135
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(nc(N2CCC3(C(=O)NCCN3)CC2)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N6O2/c25-16(24-8-2-1-3-9-24)14-12-19-13-15(22-14)23-10-4-18(5-11-23)17(26)20-6-7-21-18/h12-13,21H,1-11H2,(H,20,26)
• InChIKey: ZTUFBXFAOWVBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.351187
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2746108
• LogD (pH = 7.4): -0.8224527
• Log P: -0.6302916
• Molar Refractivity: 98.1588 cm^3
• Polarizability: 37.04966 Å^3
• Polar Surface Area: 90.46 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: -1.0
• LOG S: -2.27
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 2