1-(3-aminothiophene-2-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 367939
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: c1(C(=O)N2CC(C(=O)O)CNCC2)c(ccs1)N
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)c1sccc1N
• InChI: InChI=1S/C11H15N3O3S/c12-8-1-4-18-9(8)10(15)14-3-2-13-5-7(6-14)11(16)17/h1,4,7,13H,2-3,5-6,12H2,(H,16,17)
• InChIKey: NKEUXRXYSAXQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminothiophene-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(3-aminothiophene-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(3-amino-2-thienyl)carbonyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7808793
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3338747
• LogD (pH = 7.4): -2.3539178
• Log P: -2.3299823
• Molar Refractivity: 68.1164 cm^3
• Polarizability: 25.440556 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.3
• LOG S: -2.22
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2