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

• ChemBase ID: 541411
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C15H17N5O/c21-14(13-17-15-16-4-1-5-20(15)18-13)19-7-11-9-2-3-10(6-9)12(11)8-19/h1,4-5,9-12H,2-3,6-8H2/t9-,10+,11-,12+
• InChIKey: UEYZVHMOOBBOJS-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5693723
• LogD (pH = 7.4): 1.5693723
• Log P: 1.5693723
• Molar Refractivity: 88.7156 cm^3
• Polarizability: 28.790714 Å^3
• Polar Surface Area: 63.39 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: 0.58
• LOG S: -1.76
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 1