(1R,2R,6S,7S)-4-(3,6-dimethylpyrazin-2-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 421887
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: N1(c2nc(cnc2C)C)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: Cc1ncc(nc1N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C14H19N3O/c1-8-5-15-9(2)14(16-8)17-6-10-11(7-17)13-4-3-12(10)18-13/h5,10-13H,3-4,6-7H2,1-2H3/t10-,11+,12+,13-
• InChIKey: LTCXAVJEYNPFRQ-FNFFVJSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(3,6-dimethylpyrazin-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(3,6-dimethylpyrazin-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(3,6-dimethyl-2-pyrazinyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.53509164
• LogD (pH = 7.4): 0.5356698
• Log P: 0.5356772
• Molar Refractivity: 69.1846 cm^3
• Polarizability: 26.448193 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.13
• LOG S: -1.96
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1