butyl (1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase ID: 741207
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)OCCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCOC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H24N4O3/c1-2-3-8-24-17(23)21-11-13-4-5-14(21)12-20(10-13)16(22)15-9-18-6-7-19-15/h6-7,9,13-14H,2-5,8,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: DMHWMIZAAXBKIP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC Traditional name: butyl (1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• Synonyms: butyl (1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8090337
• LogD (pH = 7.4): 0.80903393
• Log P: 0.80903393
• Molar Refractivity: 87.8839 cm^3
• Polarizability: 33.9729 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.67
• LOG S: -2.2
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5