1-ethyl-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 605066
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1cnc(nc1)N1CCOCC1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H26N6O3/c1-2-24-17(26)21-15(25)18(24)3-5-22(6-4-18)13-14-11-19-16(20-12-14)23-7-9-27-10-8-23/h11-12H,2-10,13H2,1H3,(H,21,25,26)
• InChIKey: QKRUHFGYIYHXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.457614
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5133376
• LogD (pH = 7.4): -0.78590024
• Log P: -0.24549098
• Molar Refractivity: 100.9083 cm^3
• Polarizability: 37.976677 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.02
• LOG S: -3.26
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4