3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 619838
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3nc4c([nH]3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N4O3S/c1-26(24,25)21-10-13-6-7-14(12-21)22(11-13)18(23)9-8-17-19-15-4-2-3-5-16(15)20-17/h2-5,13-14H,6-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: GZXOJRXCIVVBQF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: 2-{3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24671504
• LogD (pH = 7.4): -0.017021665
• Log P: -0.013020127
• Molar Refractivity: 97.6618 cm^3
• Polarizability: 39.96939 Å^3
• Polar Surface Area: 86.37 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: 1.52
• LOG S: -3.24
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3