1-(2-ethoxyacetyl)-4-(pyrazin-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 508960
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: C1(C(=O)O)CN(C(=O)COCC)CCN(C1)c1nccnc1
• Canonical SMILES: CCOCC(=O)N1CCN(CC(C1)C(=O)O)c1nccnc1
• InChI: InChI=1S/C14H20N4O4/c1-2-22-10-13(19)18-6-5-17(8-11(9-18)14(20)21)12-7-15-3-4-16-12/h3-4,7,11H,2,5-6,8-10H2,1H3,(H,20,21)
• InChIKey: SASBVOOPLGYULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyacetyl)-4-(pyrazin-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(2-ethoxyacetyl)-4-(pyrazin-2-yl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(ethoxyacetyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.854322
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4912012
• LogD (pH = 7.4): -4.075083
• Log P: -0.83558416
• Molar Refractivity: 78.8505 cm^3
• Polarizability: 29.896923 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -2.27
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5