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

• ChemBase ID: 698596
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3cc(F)ccc3)CCC2)C1)C1CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H26FN3O2/c21-17-4-1-3-15(11-17)13-22-7-2-8-23(10-9-22)20(26)16-12-19(25)24(14-16)18-5-6-18/h1,3-4,11,16,18H,2,5-10,12-14H2
• InChIKey: VPWDKZUAAJKCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.878927
• LogD (pH = 7.4): 0.65659267
• Log P: 0.9029472
• Molar Refractivity: 97.8118 cm^3
• Polarizability: 37.54254 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.13
• LOG S: -2.79
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4