(1R,2S,6R,7S)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 440555
• Molecular Formular: C18H27N3
• Molecular Mass: 285.42708
• Monoisotopic Mass: 285.22049788
• SMILES: N1(C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1)Cc1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C18H27N3/c1-12(2)18-19-8-7-15(20-18)9-21-10-16-13-3-4-14(6-5-13)17(16)11-21/h7-8,12-14,16-17H,3-6,9-11H2,1-2H3/t13-,14+,16-,17+
• InChIKey: DPTSDCLSHPGUBO-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[(2-isopropylpyrimidin-4-yl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2-isopropyl-4-pyrimidinyl)methyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4512387
• LogD (pH = 7.4): 2.2072442
• Log P: 3.4837916
• Molar Refractivity: 85.7476 cm^3
• Polarizability: 33.593018 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -2.64
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3