(1R,5S,6S)-6-{[4-(2-ethylphenyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 843897
• Molecular Formular: C18H27N3
• Molecular Mass: 285.42708
• Monoisotopic Mass: 285.22049788
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H27N3/c1-2-14-5-3-4-6-18(14)21-9-7-20(8-10-21)13-17-15-11-19-12-16(15)17/h3-6,15-17,19H,2,7-13H2,1H3/t15-,16+,17+
• InChIKey: AFIFRQNVSOHLHX-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-{[4-(2-ethylphenyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-{[4-(2-ethylphenyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r*)-6-{[4-(2-ethylphenyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9866219
• LogD (pH = 7.4): -2.2106364
• Log P: 2.3678408
• Molar Refractivity: 89.0923 cm^3
• Polarizability: 34.389805 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.56
• LOG S: -2.46
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4