1-sulfamoyl-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 479459
• Molecular Formular: C12H17N3O5S2
• Molecular Mass: 347.41048
• Monoisotopic Mass: 347.06096266
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CN(C(=O)Cc2sccc2)CC1)N
• Canonical SMILES: OC(=O)C1CN(CCN(C1)S(=O)(=O)N)C(=O)Cc1cccs1
• InChI: InChI=1S/C12H17N3O5S2/c13-22(19,20)15-4-3-14(7-9(8-15)12(17)18)11(16)6-10-2-1-5-21-10/h1-2,5,9H,3-4,6-8H2,(H,17,18)(H2,13,19,20)
• InChIKey: DPPDSTZGKCKLCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sulfamoyl-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-sulfamoyl-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(aminosulfonyl)-4-(2-thienylacetyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3074813
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2729487
• LogD (pH = 7.4): -4.0130196
• Log P: -1.0554035
• Molar Refractivity: 79.409 cm^3
• Polarizability: 31.77952 Å^3
• Polar Surface Area: 121.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.33
• LOG S: -1.91
• Polar Surface Area: 121.01 Å^2
• Rotatable Bonds: 3