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

• ChemBase ID: 510252
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: N1(C(CN(C(=O)CN2C(=O)CCC2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C21H28FN3O3/c1-15(2)18-13-24(21(28)14-23-10-3-4-19(23)26)11-9-20(27)25(18)12-16-5-7-17(22)8-6-16/h5-8,15,18H,3-4,9-14H2,1-2H3
• InChIKey: RHSRXIKLHUONBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.458532
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1175854
• LogD (pH = 7.4): 1.1175855
• Log P: 1.1175855
• Molar Refractivity: 103.5288 cm^3
• Polarizability: 39.825512 Å^3
• Polar Surface Area: 60.93 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: 1.67
• LOG S: -3.47
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5