1-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 783937
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)cccc3
• InChI: InChI=1S/C19H21N3O5/c1-12-6-21(18(26)20-17(12)25)8-16(24)22-7-14-13-4-2-3-5-15(13)27-11-19(14,9-22)10-23/h2-6,14,23H,7-11H2,1H3,(H,20,25,26)/t14-,19-/m1/s1
• InChIKey: DKZGCRFYMPDDIF-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67077374
• LogD (pH = 7.4): -0.6718338
• Log P: -0.6707602
• Molar Refractivity: 95.6519 cm^3
• Polarizability: 36.846077 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.32
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 3