6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase ID: 487715
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1(c2nc(C(=O)N(C)C)cnc2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C17H24N4O/c1-20(2)17(22)15-7-18-8-16(19-15)21-9-13-11-3-4-12(6-5-11)14(13)10-21/h7-8,11-14H,3-6,9-10H2,1-2H3/t11-,12+,13-,14+
• InChIKey: DIADTUNPJNEKFA-KPWCQOOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC Traditional name: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N,N-dimethylpyrazine-2-carboxamide
• Synonyms: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-N,N-dimethyl-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5957111
• LogD (pH = 7.4): 1.595712
• Log P: 1.595712
• Molar Refractivity: 86.1651 cm^3
• Polarizability: 32.435074 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: 2.14
• LOG S: -3.22
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2