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

• ChemBase ID: 582006
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H19N3O4/c1-2-10-9-20-8-7-16(10)12(18)4-6-15-5-3-11(17)14-13(15)19/h3,5,10H,2,4,6-9H2,1H3,(H,14,17,19)/t10-/m0/s1
• InChIKey: YXIHNWTVLHHWFL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55563605
• LogD (pH = 7.4): -0.5574737
• Log P: -0.5556124
• Molar Refractivity: 71.2829 cm^3
• Polarizability: 27.402323 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.21
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4