(1R,5S,6S)-6-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 651645
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H25N3O2/c1-2-23-16-6-4-3-5-15(16)20-7-9-21(10-8-20)18(22)17-13-11-19-12-14(13)17/h3-6,13-14,17,19H,2,7-12H2,1H3/t13-,14+,17+
• InChIKey: KIXVWVXEOJXZBH-HALDLXJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4045177
• LogD (pH = 7.4): -2.236353
• Log P: 0.8351006
• Molar Refractivity: 90.3903 cm^3
• Polarizability: 34.79252 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.33
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4