1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 578759
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: N1(C(=O)Cc2n3c(nc2)cccc3)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C19H23N3O/c23-19(9-15-10-20-18-3-1-2-8-22(15)18)21-11-16-13-4-5-14(7-6-13)17(16)12-21/h1-3,8,10,13-14,16-17H,4-7,9,11-12H2/t13-,14+,16-,17+
• InChIKey: QIZJDXUBVDPYAI-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-{imidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: (1R*,2R*,6S*,7S*)-4-(imidazo[1,2-a]pyridin-3-ylacetyl)-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9521094
• LogD (pH = 7.4): 1.5990841
• Log P: 1.6291752
• Molar Refractivity: 89.9161 cm^3
• Polarizability: 34.402668 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.97
• LOG S: -3.99
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2