N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase ID: 652861
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H21N3O4/c1-10-18-11(8-13(20)19-10)4-7-17-15(22)12-9-14(21)23-16(12)5-2-3-6-16/h8,12H,2-7,9H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: RCSMAICQVWJFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC Traditional name: N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• Synonyms: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -0.26
• LOG S: -2.62
• Polar Surface Area: 101.15 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.288232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.552065
• LogD (pH = 7.4): -0.55691886
• Log P: -0.5519771
• Molar Refractivity: 82.7323 cm^3
• Polarizability: 31.764107 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 4