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

• ChemBase ID: 671507
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H23N3O3/c1-24-13-4-2-3-12(9-13)17(22)20-5-7-21(8-6-20)18(23)16-14-10-19-11-15(14)16/h2-4,9,14-16,19H,5-8,10-11H2,1H3/t14-,15+,16+
• InChIKey: RPVPLSANNUVQJQ-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5711577
• LogD (pH = 7.4): -3.4032097
• Log P: -0.3317588
• Molar Refractivity: 90.0849 cm^3
• Polarizability: 34.66127 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.73
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3