5-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 753952
• Molecular Formular: C10H15N3O5S
• Molecular Mass: 289.3082
• Monoisotopic Mass: 289.0732416
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N3O5S/c1-2-7-6-18-4-3-13(7)19(16,17)8-5-11-10(15)12-9(8)14/h5,7H,2-4,6H2,1H3,(H2,11,12,14,15)/t7-/m0/s1
• InChIKey: GRWNAWMAOYJAJG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(3S)-3-ethylmorpholin-4-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[(3S)-3-ethylmorpholin-4-yl]sulfonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.256784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0246453
• LogD (pH = 7.4): -1.0304992
• Log P: -1.0245701
• Molar Refractivity: 65.9244 cm^3
• Polarizability: 26.111841 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.35
• LOG S: -2.52
• Polar Surface Area: 112.33 Å^2
• Rotatable Bonds: 2