{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}[(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine

• ChemBase ID: 538981
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C17H26N2O/c1-5-14-9-15(20-18-14)11-19(4)10-12-6-7-13-8-16(12)17(13,2)3/h6,9,13,16H,5,7-8,10-11H2,1-4H3/t13-,16-/m0/s1
• InChIKey: DKNVMHUDRYWQSQ-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}[(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• IUPAC Traditional name: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}[(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• Synonyms: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8121117
• LogD (pH = 7.4): 2.5384264
• Log P: 3.0705624
• Molar Refractivity: 83.3743 cm^3
• Polarizability: 31.840273 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -3.54
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5