4-(benzyloxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase ID: 672219
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCCOCc3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCCOCc1ccccc1
• InChI: InChI=1S/C19H28N2O4S/c1-26(23,24)20-12-17-9-10-18(14-20)21(13-17)19(22)8-5-11-25-15-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3/t17-,18+/m0/s1
• InChIKey: YGXFQUWOZWTKSZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC Traditional name: 4-(benzyloxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• Synonyms: (1R*,5R*)-6-[4-(benzyloxy)butanoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6322278
• LogD (pH = 7.4): 0.6322282
• Log P: 0.6322282
• Molar Refractivity: 100.5234 cm^3
• Polarizability: 40.042442 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -3.85
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6