(1R,2S,6R,7S)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 353027
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H23N3O/c21-17(16-7-15(18-19-16)12-5-6-12)20-8-13-10-1-2-11(4-3-10)14(13)9-20/h7,10-14H,1-6,8-9H2,(H,18,19)/t10-,11+,13-,14+
• InChIKey: ZMTGZEJNJSRYCP-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.0758734
• Log P: 2.0780566
• Molar Refractivity: 81.6644 cm^3
• Polarizability: 30.925653 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.687019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0779395

供应商提供(Chembridge)

• Log P: 1.79
• LOG S: -2.81
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1