1-(2-cyclobutylacetyl)-4-(furan-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 361936
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CC2CCC2)CC(C(=O)O)CN(Cc2occc2)CC1
• Canonical SMILES: O=C(N1CCN(CC(C1)C(=O)O)Cc1ccco1)CC1CCC1
• InChI: InChI=1S/C17H24N2O4/c20-16(9-13-3-1-4-13)19-7-6-18(10-14(11-19)17(21)22)12-15-5-2-8-23-15/h2,5,8,13-14H,1,3-4,6-7,9-12H2,(H,21,22)
• InChIKey: QWGLHTCTEXGPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclobutylacetyl)-4-(furan-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(2-cyclobutylacetyl)-4-(furan-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(cyclobutylacetyl)-4-(2-furylmethyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8012774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.518855
• LogD (pH = 7.4): -1.6452676
• Log P: -1.5183331
• Molar Refractivity: 84.7291 cm^3
• Polarizability: 32.964954 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -2.82
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5