1-(azepan-1-yl)-4-[(3S)-3-ethylmorpholin-4-yl]butane-1,4-dione

• ChemBase ID: 744184
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: N1(C(=O)CCC(=O)N2CCCCCC2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C16H28N2O3/c1-2-14-13-21-12-11-18(14)16(20)8-7-15(19)17-9-5-3-4-6-10-17/h14H,2-13H2,1H3/t14-/m0/s1
• InChIKey: QPHRWYOCAXLIPW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-4-[(3S)-3-ethylmorpholin-4-yl]butane-1,4-dione
• IUPAC Traditional name: 1-(azepan-1-yl)-4-[(3S)-3-ethylmorpholin-4-yl]butane-1,4-dione
• Synonyms: 1-{4-[(3S)-3-ethylmorpholin-4-yl]-4-oxobutanoyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8978676
• LogD (pH = 7.4): 0.89786786
• Log P: 0.89786786
• Molar Refractivity: 81.5285 cm^3
• Polarizability: 31.86858 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.15
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4