5-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 791030
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC([C@](C1)(O)C)(C)C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C14H21N3O4/c1-13(2)7-17(8-14(13,3)21)10(18)5-9-6-15-12(20)16(4)11(9)19/h6,21H,5,7-8H2,1-4H3,(H,15,20)/t14-/m0/s1
• InChIKey: DZTYXWXUTUXPLS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.557911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.96098036
• LogD (pH = 7.4): -0.96127474
• Log P: -0.96097636
• Molar Refractivity: 75.3615 cm^3
• Polarizability: 29.159185 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -2.9
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 2