4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-5-one

• ChemBase ID: 523905
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: N1(C(CN(C(=O)CN2CCCC2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)CN1CCCC1)C
• InChI: InChI=1S/C21H30FN3O2/c1-16(2)19-14-24(21(27)15-23-10-3-4-11-23)12-9-20(26)25(19)13-17-5-7-18(22)8-6-17/h5-8,16,19H,3-4,9-15H2,1-2H3
• InChIKey: SJLACNQTNUXIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-5-one
• Synonyms: 4-(4-fluorobenzyl)-3-isopropyl-1-(pyrrolidin-1-ylacetyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28876725
• LogD (pH = 7.4): 1.4590888
• Log P: 2.0694857
• Molar Refractivity: 103.9033 cm^3
• Polarizability: 40.099785 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -4.35
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5