(1S,4S)-2-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 683004
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H26N4O2/c1-2-19-5-7-20(8-6-19)12-15-10-16(18-23-15)17(22)21-11-13-3-4-14(21)9-13/h10,13-14H,2-9,11-12H2,1H3/t13-,14-/m0/s1
• InChIKey: LPNBGGYHSYILRL-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-({5-[(4-ethyl-1-piperazinyl)methyl]-3-isoxazolyl}carbonyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -2.28

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3893195
• LogD (pH = 7.4): 0.3417013
• Log P: 0.8885325
• Molar Refractivity: 89.7709 cm^3
• Polarizability: 33.973686 Å^3
• Polar Surface Area: 52.82 Å^2