(1R,2R,6S,7S)-4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 692604
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• Canonical SMILES: O=C(c1cc(C)n2c(n1)cc(n2)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H20N4O2/c1-9-5-16-18-13(6-10(2)21(16)19-9)17(22)20-7-11-12(8-20)15-4-3-14(11)23-15/h5-6,11-12,14-15H,3-4,7-8H2,1-2H3/t11-,12+,14+,15-
• InChIKey: YRASJPYNDLZDKB-IKARSPCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7000926
• LogD (pH = 7.4): 0.700279
• Log P: 0.7002814
• Molar Refractivity: 95.5299 cm^3
• Polarizability: 32.028343 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.2
• LOG S: -2.62
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 1