3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

• ChemBase ID: 657846
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H29N3O2/c1-12-15(13(2)21-17(24)20-12)6-7-16(23)22-11-19(5)9-14(22)8-18(3,4)10-19/h14H,6-11H2,1-5H3,(H,20,21,24)/t14-,19-/m1/s1
• InChIKey: DLNPTWXFRPPPDM-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• Synonyms: 4,6-dimethyl-5-{3-oxo-3-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]propyl}pyrimidin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6216245
• LogD (pH = 7.4): 2.6216314
• Log P: 2.6216319
• Molar Refractivity: 93.9314 cm^3
• Polarizability: 36.371536 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.19
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3