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

• ChemBase ID: 854844
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H25N3O2/c1-23-14-4-2-3-13(9-14)18(22)21-7-5-20(6-8-21)12-17-15-10-19-11-16(15)17/h2-4,9,15-17,19H,5-8,10-12H2,1H3/t15-,16+,17+
• InChIKey: LAJZJQWDVKPSEP-FVQHAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.104864
• LogD (pH = 7.4): -3.2509546
• Log P: 0.4421279
• Molar Refractivity: 90.3565 cm^3
• Polarizability: 34.95891 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: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.08
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4