3-ethyl-8-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 767201
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CCC2(OC(=O)N(C2)CC)CC1)C
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)C(Sc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C17H24N4O4S/c1-4-20-10-17(25-16(20)24)5-7-21(8-6-17)14(23)12(3)26-15-18-11(2)9-13(22)19-15/h9,12H,4-8,10H2,1-3H3,(H,18,19,22)
• InChIKey: LLNMYRXUEICVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-8-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-ethyl-8-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-ethyl-8-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42452988
• LogD (pH = 7.4): 0.4058281
• Log P: 0.4247759
• Molar Refractivity: 99.4449 cm^3
• Polarizability: 37.845135 Å^3
• Polar Surface Area: 91.31 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: 1.62
• LOG S: -3.36
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 4