5-{[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]methyl}quinoline

• ChemBase ID: 460719
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: S(=O)(=O)(N1CCN(Cc2c3c(nccc3)ccc2)CCC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C19H26N4O2S/c24-26(25,22-11-1-2-12-22)23-13-5-10-21(14-15-23)16-17-6-3-8-19-18(17)7-4-9-20-19/h3-4,6-9H,1-2,5,10-16H2
• InChIKey: ZPEXMGVRYDBHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]methyl}quinoline
• IUPAC Traditional name: 5-{[4-(pyrrolidine-1-sulfonyl)-1,4-diazepan-1-yl]methyl}quinoline
• Synonyms: 5-{[4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepan-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0621933
• LogD (pH = 7.4): 0.6374788
• Log P: 1.0984049
• Molar Refractivity: 103.4188 cm^3
• Polarizability: 42.261578 Å^3
• Polar Surface Area: 56.75 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: 0.39
• LOG S: -1.25
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2