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

• ChemBase ID: 341494
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1cnc(c3sccc3)nc1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H21N5O2S/c1-2-23-17(25)21-16(24)18(23)5-7-22(8-6-18)12-13-10-19-15(20-11-13)14-4-3-9-26-14/h3-4,9-11H,2,5-8,12H2,1H3,(H,21,24,25)
• InChIKey: IEYFYLLBVFNSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.460905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.376506
• LogD (pH = 7.4): 0.40378842
• Log P: 1.1544225
• Molar Refractivity: 109.7602 cm^3
• Polarizability: 38.411827 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -3.11
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4