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

• ChemBase ID: 680821
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: N1(C(=O)N2CCCC2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O2/c23-16(15-9-18-5-6-19-15)21-10-13-3-4-14(12-21)22(11-13)17(24)20-7-1-2-8-20/h5-6,9,13-14H,1-4,7-8,10-12H2/t13-,14+/m0/s1
• InChIKey: USHHRDVRRKKWOH-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.61455315
• LogD (pH = 7.4): -0.61455214
• Log P: -0.61455214
• Molar Refractivity: 88.3978 cm^3
• Polarizability: 33.683643 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.12
• LOG S: -2.81
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1