1-ethyl-8-{[3-(pyridin-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 750470
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2ncccc2)ccc1)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-2-25-20(27)23-19(26)21(25)9-12-24(13-10-21)15-16-6-5-7-17(14-16)18-8-3-4-11-22-18/h3-8,11,14H,2,9-10,12-13,15H2,1H3,(H,23,26,27)
• InChIKey: HUTMUHLHEJUXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-{[3-(pyridin-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-{[3-(pyridin-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[3-(2-pyridinyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.496244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2222792
• LogD (pH = 7.4): 0.45257288
• Log P: 1.743271
• Molar Refractivity: 103.4022 cm^3
• Polarizability: 41.281895 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.68
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4