(1R,2S,6R,7S)-4-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 859088
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C20H25N3O/c1-12-7-8-23-18(9-12)21-13(2)19(23)20(24)22-10-16-14-3-4-15(6-5-14)17(16)11-22/h7-9,14-17H,3-6,10-11H2,1-2H3/t14-,15+,16-,17+
• InChIKey: NESVCVNAZMFDJY-WNKDZCFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2229686
• LogD (pH = 7.4): 2.2928288
• Log P: 2.2938013
• Molar Refractivity: 95.4974 cm^3
• Polarizability: 35.88362 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.58
• LOG S: -4.62
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1