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

• ChemBase ID: 748500
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCCC(=O)c1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1)CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)20-13-15-9-10-17(14-20)19(12-15)11-5-8-18(21)16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3/t15-,17-/m1/s1
• InChIKey: ABLTUWYJKNAIFU-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-phenylbutan-1-one
• IUPAC Traditional name: 4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-phenylbutan-1-one
• Synonyms: 4-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-phenyl-1-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.341726
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9318448
• LogD (pH = 7.4): 0.7168475
• Log P: 1.0872047
• Molar Refractivity: 95.0879 cm^3
• Polarizability: 37.862335 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -2.52
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5