1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethan-1-one

• ChemBase ID: 517199
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C20H28FN3O2/c1-22(2)18(16-9-3-4-10-17(16)21)20(26)24-12-6-11-23(13-14-24)19(25)15-7-5-8-15/h3-4,9-10,15,18H,5-8,11-14H2,1-2H3
• InChIKey: PSVIJUMFSYVBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethanone
• Synonyms: 2-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-1-(2-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8736764
• LogD (pH = 7.4): 1.7120429
• Log P: 1.7460321
• Molar Refractivity: 99.4495 cm^3
• Polarizability: 38.26107 Å^3
• Polar Surface Area: 43.86 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: 2.43
• LOG S: -3.91
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4