4-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase ID: 375003
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: C1(C(=O)N2CCN(Cc3cc(F)ccc3)CCC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O3/c1-27-11-10-24-15-17(13-19(24)25)20(26)23-7-3-6-22(8-9-23)14-16-4-2-5-18(21)12-16/h2,4-5,12,17H,3,6-11,13-15H2,1H3
• InChIKey: SBGIFUKFTYCVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one
• Synonyms: 4-{[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1-(2-methoxyethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.391467
• LogD (pH = 7.4): 0.14405261
• Log P: 0.39040712
• Molar Refractivity: 101.6441 cm^3
• Polarizability: 38.9814 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.78
• LOG S: -2.62
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6