5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 717124
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)c(=O)[nH]c(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(c(=O)[nH]1)C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C
• InChI: InChI=1S/C16H23N3O4/c1-8(2)14-17-5-11(15(22)18-14)16(23)19-6-9-3-12(20)13(21)4-10(9)7-19/h5,8-10,12-13,20-21H,3-4,6-7H2,1-2H3,(H,17,18,22)/t9-,10+,12+,13-
• InChIKey: HAENYHOFKPGCRI-QZHINBJYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.952287
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9385148
• LogD (pH = 7.4): -0.9489988
• Log P: -0.9383768
• Molar Refractivity: 83.156 cm^3
• Polarizability: 32.234253 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.69
• LOG S: -1.41
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 2