2-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 487535
• Molecular Formular: C15H17F3N2O
• Molecular Mass: 298.3034896
• Monoisotopic Mass: 298.12929783
• SMILES: c1(C(=O)N2CC3N(CCC2)CCC3)c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1C(=O)N1CCCN2C(C1)CCC2)F
• InChI: InChI=1S/C15H17F3N2O/c16-12-8-14(18)13(17)7-11(12)15(21)20-6-2-5-19-4-1-3-10(19)9-20/h7-8,10H,1-6,9H2
• InChIKey: ZRIMRIHESDVAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: 2-(2,4,5-trifluorobenzoyl)-octahydropyrrolo[1,2-a][1,4]diazepine
• Synonyms: 2-(2,4,5-trifluorobenzoyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2762107
• LogD (pH = 7.4): 0.105250865
• Log P: 2.0719879
• Molar Refractivity: 73.7057 cm^3
• Polarizability: 27.126223 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.82
• LOG S: -2.13
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1