2-{[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase ID: 334945
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: S(=O)(=O)(N1CCN(Cc2c(C#N)cccc2)CCC1)N1CCCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N4O2S/c18-14-16-6-1-2-7-17(16)15-19-8-5-11-21(13-12-19)24(22,23)20-9-3-4-10-20/h1-2,6-7H,3-5,8-13,15H2
• InChIKey: QZGOEFPTUPCURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• Synonyms: 2-{[4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepan-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.089426294
• LogD (pH = 7.4): 0.77497125
• Log P: 0.79684645
• Molar Refractivity: 95.2191 cm^3
• Polarizability: 37.480484 Å^3
• Polar Surface Area: 67.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.04
• LOG S: -2.27
• Polar Surface Area: 67.65 Å^2
• Rotatable Bonds: 2