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

• ChemBase ID: 493427
• Molecular Formular: C17H18FN3
• Molecular Mass: 283.3433232
• Monoisotopic Mass: 283.14847581
• SMILES: N1(c2c3c(ncn2)cc(cc3)F)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H18FN3/c18-12-3-4-13-16(6-12)19-9-20-17(13)21-7-14-10-1-2-11(5-10)15(14)8-21/h3-4,6,9-11,14-15H,1-2,5,7-8H2/t10-,11+,14-,15+
• InChIKey: FKEZMCDXHXTVCL-HGSJOUDDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4708176
• LogD (pH = 7.4): 3.4968219
• Log P: 3.497164
• Molar Refractivity: 80.337 cm^3
• Polarizability: 31.219015 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.34
• LOG S: -4.92
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1