(1R,2R,6S,7S)-4-(pyridin-4-yl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 729747
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C14H18N2/c1-2-11-7-10(1)13-8-16(9-14(11)13)12-3-5-15-6-4-12/h3-6,10-11,13-14H,1-2,7-9H2/t10-,11+,13-,14+
• InChIKey: PIUGTIQMFCDXIQ-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(pyridin-4-yl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(pyridin-4-yl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(4-pyridinyl)-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1074901
• LogD (pH = 7.4): 1.25101
• Log P: 2.0905154
• Molar Refractivity: 64.9077 cm^3
• Polarizability: 24.960201 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.83
• LOG S: -3.18
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1