5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 783587
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-11-14(16(22)19-12(2)18-11)9-15(21)20-8-7-17(23)6-4-3-5-13(17)10-20/h13,23H,3-10H2,1-2H3,(H,18,19,22)/t13-,17-/m0/s1
• InChIKey: XTVSAZBZPSWDAY-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5654941
• LogD (pH = 7.4): -0.5712121
• Log P: -0.56539935
• Molar Refractivity: 87.5096 cm^3
• Polarizability: 33.40841 Å^3
• Polar Surface Area: 82.0 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: 0.91
• LOG S: -2.31
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2