(1S,5R)-3-[2-(3,5-difluorophenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 763664
• Molecular Formular: C18H22F2N2O2
• Molecular Mass: 336.3762864
• Monoisotopic Mass: 336.16493439
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(cc(c3)F)F)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O2/c1-2-5-22-16-4-3-13(18(22)24)10-21(11-16)17(23)8-12-6-14(19)9-15(20)7-12/h6-7,9,13,16H,2-5,8,10-11H2,1H3/t13-,16+/m0/s1
• InChIKey: VBAWLQJBZPDDLP-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1738071
• LogD (pH = 7.4): 2.1738076
• Log P: 2.1738076
• Molar Refractivity: 86.2313 cm^3
• Polarizability: 32.79531 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.36
• LOG S: -3.67
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4