1-(5-carbamoylpyridin-2-yl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 626893
• Molecular Formular: C14H18N4O5
• Molecular Mass: 322.31652
• Monoisotopic Mass: 322.1277197
• SMILES: C1(C(=O)O)CN(C(=O)CO)CCN(c2ncc(C(=O)N)cc2)C1
• Canonical SMILES: OCC(=O)N1CCN(CC(C1)C(=O)O)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C14H18N4O5/c15-13(21)9-1-2-11(16-5-9)17-3-4-18(12(20)8-19)7-10(6-17)14(22)23/h1-2,5,10,19H,3-4,6-8H2,(H2,15,21)(H,22,23)
• InChIKey: XXEIDBDIULSFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-carbamoylpyridin-2-yl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(5-carbamoylpyridin-2-yl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[5-(aminocarbonyl)pyridin-2-yl]-4-glycoloyl-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6273143
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.5772436
• LogD (pH = 7.4): -5.0399294
• Log P: -3.007724
• Molar Refractivity: 80.586 cm^3
• Polarizability: 29.949495 Å^3
• Polar Surface Area: 137.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.71
• LOG S: -1.4
• Polar Surface Area: 137.06 Å^2
• Rotatable Bonds: 4