(2S)-2-amino-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase ID: 329501
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)[C@H](Cc1nc[nH]c1)N
• InChI: InChI=1S/C18H24FN5O/c19-15-4-2-14(3-5-15)12-23-6-1-7-24(9-8-23)18(25)17(20)10-16-11-21-13-22-16/h2-5,11,13,17H,1,6-10,12,20H2,(H,21,22)/t17-/m0/s1
• InChIKey: PAZYKXWVIFWGBM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(1H-imidazol-4-yl)propan-1-one
• Synonyms: (2S)-1-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.092111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8038905
• LogD (pH = 7.4): -0.35354856
• Log P: 0.40363234
• Molar Refractivity: 94.8534 cm^3
• Polarizability: 36.503952 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.28
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5