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

• ChemBase ID: 648102
• Molecular Formular: C17H21ClF2N2O2
• Molecular Mass: 358.8106464
• Monoisotopic Mass: 358.12596204
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(c(c(cc1)F)Cl)F)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C17H21ClF2N2O2/c1-24-7-6-22-13-4-2-12(17(22)23)9-21(10-13)8-11-3-5-14(19)15(18)16(11)20/h3,5,12-13H,2,4,6-10H2,1H3/t12-,13+/m0/s1
• InChIKey: MSFTUFLLCVINHA-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(3-chloro-2,4-difluorophenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(3-chloro-2,4-difluorophenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(3-chloro-2,4-difluorobenzyl)-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): 0.40453577
• LogD (pH = 7.4): 2.0871484
• Log P: 2.5147853
• Molar Refractivity: 88.4265 cm^3
• Polarizability: 33.932842 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.98
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5