1-[(5-methylthiophen-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 322481
• Molecular Formular: C15H25N3O2S2
• Molecular Mass: 343.5079
• Monoisotopic Mass: 343.13881906
• SMILES: S(=O)(=O)(N1CCN(Cc2sc(cc2)C)CCC1)N1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H25N3O2S2/c1-14-5-6-15(21-14)13-16-7-4-10-18(12-11-16)22(19,20)17-8-2-3-9-17/h5-6H,2-4,7-13H2,1H3
• InChIKey: DCENUMSQCBXKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylthiophen-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(5-methylthiophen-2-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-[(5-methyl-2-thienyl)methyl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4917535
• LogD (pH = 7.4): 1.1455293
• Log P: 1.4994924
• Molar Refractivity: 91.4437 cm^3
• Polarizability: 36.082447 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.67
• LOG S: -1.27
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2