(1R,2R,6S,7S)-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 718649
• Molecular Formular: C19H23N3
• Molecular Mass: 293.40602
• Monoisotopic Mass: 293.18919775
• SMILES: N1(C[C@H]2[C@H]([C@@H]3C[C@H]2CC3)C1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: c1cnn(c1)c1ccc(cc1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C19H23N3/c1-8-20-22(9-1)17-6-2-14(3-7-17)11-21-12-18-15-4-5-16(10-15)19(18)13-21/h1-3,6-9,15-16,18-19H,4-5,10-13H2/t15-,16+,18-,19+
• InChIKey: NWTGFAWYKOTVDC-AMBYYYRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-{[4-(pyrazol-1-yl)phenyl]methyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[4-(1H-pyrazol-1-yl)benzyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.25399575
• LogD (pH = 7.4): 0.40315995
• Log P: 3.2273593
• Molar Refractivity: 89.5404 cm^3
• Polarizability: 35.20284 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.49
• LOG S: -3.31
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3