4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1,2-dimethylpiperazine

• ChemBase ID: 515032
• Molecular Formular: C16H28N2
• Molecular Mass: 248.40692
• Monoisotopic Mass: 248.22524891
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C16H28N2/c1-12-10-18(8-7-17(12)4)11-13-5-6-14-9-15(13)16(14,2)3/h5,12,14-15H,6-11H2,1-4H3/t12?,14-,15-/m0/s1
• InChIKey: SQHNHCZZIBRSIE-ZRNAQANOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1,2-dimethylpiperazine
• Synonyms: 4-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.73707336
• LogD (pH = 7.4): 0.83316505
• Log P: 2.4933314
• Molar Refractivity: 78.6927 cm^3
• Polarizability: 30.868927 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.75
• LOG S: -1.06
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2