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

• ChemBase ID: 646735
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CC(=O)NCC1)CN(C(=O)c1c(C)cccc1)C2
• Canonical SMILES: O=C1NCCN(C1)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C18H23N3O2/c1-12-4-2-3-5-13(12)18(23)21-9-15-14(16(15)10-21)8-20-7-6-19-17(22)11-20/h2-5,14-16H,6-11H2,1H3,(H,19,22)/t14-,15-,16+
• InChIKey: RIJSDZYRAQAVNM-PHZGNYQRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.88
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: -1.07

JChem

• Molar Refractivity: 89.0136 cm^3
• Polarizability: 33.893383 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.075154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.12046
• LogD (pH = 7.4): 0.23162772
• Log P: 0.37234074