1-(pyrrolidine-1-sulfonyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 537530
• Molecular Formular: C13H22N4O2S2
• Molecular Mass: 330.46938
• Monoisotopic Mass: 330.11841796
• SMILES: S(=O)(=O)(N1CCN(Cc2nccs2)CCC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCCN(CC1)Cc1nccs1
• InChI: InChI=1S/C13H22N4O2S2/c18-21(19,16-6-1-2-7-16)17-8-3-5-15(9-10-17)12-13-14-4-11-20-13/h4,11H,1-3,5-10,12H2
• InChIKey: HZGQGQCNJPMLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-sulfonyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyrrolidine-1-sulfonyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(pyrrolidin-1-ylsulfonyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.76277655
• LogD (pH = 7.4): -0.33663025
• Log P: -0.32729053
• Molar Refractivity: 84.0329 cm^3
• Polarizability: 33.48047 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: 0.24
• LOG S: -2.12
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2