(1R,2S,6R,7S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 779091
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1cncc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)N1CCCC1
• InChI: InChI=1S/C19H26N4O/c24-19(22-7-1-2-8-22)17-9-20-10-18(21-17)23-11-15-13-3-4-14(6-5-13)16(15)12-23/h9-10,13-16H,1-8,11-12H2/t13-,14+,15-,16+
• InChIKey: HFEYQAJKJNDNFE-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0015087
• LogD (pH = 7.4): 2.0015094
• Log P: 2.0015094
• Molar Refractivity: 93.7061 cm^3
• Polarizability: 35.38823 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -3.78
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2