4,4,4-trifluoro-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase ID: 633142
• Molecular Formular: C19H25F3N2O2
• Molecular Mass: 370.4092096
• Monoisotopic Mass: 370.18681271
• SMILES: N1(C(=O)CCC(F)(F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-26-17-6-3-14(4-7-17)10-23-11-15-2-5-16(13-23)24(12-15)18(25)8-9-19(20,21)22/h3-4,6-7,15-16H,2,5,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: UUXOZDXXQBVTLX-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-(4,4,4-trifluorobutanoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.048878673
• LogD (pH = 7.4): 1.7169045
• Log P: 2.7363374
• Molar Refractivity: 93.2178 cm^3
• Polarizability: 35.443317 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -4.47
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6