1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 831471
• Molecular Formular: C16H20N2O6
• Molecular Mass: 336.3398
• Monoisotopic Mass: 336.13213637
• SMILES: N1(CC(C(=O)O)CN(Cc2cc3c(OCO3)cc2)CC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1CCN(CC(C1)C(=O)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N2O6/c19-9-15(20)18-4-3-17(7-12(8-18)16(21)22)6-11-1-2-13-14(5-11)24-10-23-13/h1-2,5,12,19H,3-4,6-10H2,(H,21,22)
• InChIKey: ATKGHLJOQYPSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-glycoloyl-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2528224
• LogD (pH = 7.4): -3.4494555
• Log P: -3.252284
• Molar Refractivity: 83.232 cm^3
• Polarizability: 32.621964 Å^3
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.886141

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.05
• LOG S: -2.92
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 4