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

• ChemBase ID: 389071
• Molecular Formular: C17H20F2N2O3
• Molecular Mass: 338.3491064
• Monoisotopic Mass: 338.14419895
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N2O3/c1-24-7-6-21-13-4-2-12(17(21)23)9-20(10-13)16(22)11-3-5-14(18)15(19)8-11/h3,5,8,12-13H,2,4,6-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: VCZMUFKBPNLBDL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.267336
• LogD (pH = 7.4): 1.2673364
• Log P: 1.2673364
• Molar Refractivity: 83.9508 cm^3
• Polarizability: 31.516201 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.54
• LOG S: -2.13
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4