1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 538448
• Molecular Formular: C19H30FN3O2S
• Molecular Mass: 383.5238032
• Monoisotopic Mass: 383.20427644
• SMILES: S(=O)(=O)(N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)N1CCCC1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C19H30FN3O2S/c1-16(2)19-15-23(26(24,25)22-11-3-4-12-22)13-5-10-21(19)14-17-6-8-18(20)9-7-17/h6-9,16,19H,3-5,10-15H2,1-2H3
• InChIKey: PSZHVNGRYIDVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-(1-pyrrolidinylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32899845
• LogD (pH = 7.4): 1.9930326
• Log P: 2.3875225
• Molar Refractivity: 103.1283 cm^3
• Polarizability: 40.836723 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -2.65
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3