5-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 637097
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N3O4/c1-8-7-17(5-4-14(8,3)21)11(18)6-10-9(2)15-13(20)16-12(10)19/h8,21H,4-7H2,1-3H3,(H2,15,16,19,20)/t8-,14+/m1/s1
• InChIKey: FCGAKXJHUUYEPV-CLAHSXSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93777
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4149874
• LogD (pH = 7.4): -1.4162143
• Log P: -1.4149716
• Molar Refractivity: 76.8064 cm^3
• Polarizability: 29.159185 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.48
• LOG S: -1.76
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 2