3-[2-(5-ethylpyridin-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 546359
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H22N4O2/c1-2-12-3-4-13(18-11-12)5-10-20-14(21)16(19-15(20)22)6-8-17-9-7-16/h3-4,11,17H,2,5-10H2,1H3,(H,19,22)
• InChIKey: SQBWLGBTSBSROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-ethylpyridin-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[2-(5-ethylpyridin-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(5-ethyl-2-pyridinyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.359589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9057064
• LogD (pH = 7.4): -2.0949128
• Log P: 0.18966982
• Molar Refractivity: 82.4141 cm^3
• Polarizability: 32.107246 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -1.0
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4