(1S,5R)-3-[(4-fluorophenyl)methanesulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 858718
• Molecular Formular: C17H23FN2O4S
• Molecular Mass: 370.4389232
• Monoisotopic Mass: 370.13625645
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCOC)Cc1ccc(F)cc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O4S/c1-24-9-8-20-16-7-4-14(17(20)21)10-19(11-16)25(22,23)12-13-2-5-15(18)6-3-13/h2-3,5-6,14,16H,4,7-12H2,1H3/t14-,16+/m0/s1
• InChIKey: SGPBHOGPFMWFLH-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-fluorophenyl)methanesulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(4-fluorophenyl)methanesulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(4-fluorobenzyl)sulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.642161
• LogD (pH = 7.4): 0.64216113
• Log P: 0.64216113
• Molar Refractivity: 91.4013 cm^3
• Polarizability: 36.108295 Å^3
• Polar Surface Area: 66.92 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: 1.38
• LOG S: -3.08
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5