5-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 726235
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H25N3O4/c1-3-15-18-9(2)12(17(24)19-15)6-16(23)20-7-10-4-13(21)14(22)5-11(10)8-20/h10-11,13-14,21-22H,3-8H2,1-2H3,(H,18,19,24)/t10-,11+,13+,14-
• InChIKey: DADDRCAGPJGRHL-VWUVDNNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-oxoethyl}-2-ethyl-6-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-2-oxoethyl}-2-ethyl-6-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187843
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.346749
• LogD (pH = 7.4): -1.3528713
• Log P: -1.3466561
• Molar Refractivity: 88.9498 cm^3
• Polarizability: 34.06398 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.48
• LOG S: -2.55
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 3