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

• ChemBase ID: 357941
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3cnccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1cccnc1
• InChI: InChI=1S/C16H23N3O3S/c1-23(21,22)18-10-14-4-6-15(12-18)19(11-14)16(20)7-5-13-3-2-8-17-9-13/h2-3,8-9,14-15H,4-7,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: OBTXSPDUZPKRPJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: (1R*,5R*)-3-(methylsulfonyl)-6-[3-(3-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4744732
• LogD (pH = 7.4): -0.38388345
• Log P: -0.38256127
• Molar Refractivity: 87.169 cm^3
• Polarizability: 34.784187 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.66
• LOG S: -0.92
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3