3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 559700
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3c(nc(nc3C)O)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H26N4O4S/c1-11-15(12(2)19-17(23)18-11)6-7-16(22)21-9-13-4-5-14(21)10-20(8-13)26(3,24)25/h13-14H,4-10H2,1-3H3,(H,18,19,23)/t13-,14+/m0/s1
• InChIKey: QEBGTKAOPIPXPU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: 4,6-dimethyl-5-{3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}pyrimidin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4504453
• LogD (pH = 7.4): -0.4504387
• Log P: -0.45043814
• Molar Refractivity: 97.1001 cm^3
• Polarizability: 38.096157 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.91
• LOG S: -2.52
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3