1-[2-(diethylamino)ethyl]-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 321336
• Molecular Formular: C14H27N3O4
• Molecular Mass: 301.38188
• Monoisotopic Mass: 301.20015636
• SMILES: N1(CC(C(=O)O)CN(CC1)CCN(CC)CC)C(=O)CO
• Canonical SMILES: CCN(CCN1CCN(CC(C1)C(=O)O)C(=O)CO)CC
• InChI: InChI=1S/C14H27N3O4/c1-3-15(4-2)5-6-16-7-8-17(13(19)11-18)10-12(9-16)14(20)21/h12,18H,3-11H2,1-2H3,(H,20,21)
• InChIKey: IHVLNHUZSLDFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(diethylamino)ethyl]-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[2-(diethylamino)ethyl]-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[2-(diethylamino)ethyl]-4-glycoloyl-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5615962
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.0270247
• LogD (pH = 7.4): -3.8875537
• Log P: -3.8896396
• Molar Refractivity: 80.3688 cm^3
• Polarizability: 31.231577 Å^3
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.24
• LOG S: -2.5
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 7