4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 322677
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H27N3O/c1-13-5-14(2)7-15(6-13)10-22-4-3-21(12-19(22)23)11-18-16-8-20-9-17(16)18/h5-7,16-18,20H,3-4,8-12H2,1-2H3/t16-,17+,18+
• InChIKey: SNDITOJKJJDCEG-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• Synonyms: 4-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-1-(3,5-dimethylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7500863
• LogD (pH = 7.4): -2.0472393
• Log P: 1.3697946
• Molar Refractivity: 93.3277 cm^3
• Polarizability: 36.19338 Å^3
• Polar Surface Area: 35.58 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: 1.69
• LOG S: -2.93
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4