(2R,3R,6R)-3-(4-fluorophenyl)-5-(quinoline-6-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 523972
• Molecular Formular: C25H24FN3O
• Molecular Mass: 401.4759632
• Monoisotopic Mass: 401.19034062
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc2c(nccc2)cc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H24FN3O/c26-20-6-3-16(4-7-20)21-15-29(23-17-9-12-28(13-10-17)24(21)23)25(30)19-5-8-22-18(14-19)2-1-11-27-22/h1-8,11,14,17,21,23-24H,9-10,12-13,15H2/t21-,23+,24+/m0/s1
• InChIKey: WTLFGDCNSGLGMJ-QPTUXGOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(quinoline-6-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(quinoline-6-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-(quinolin-6-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0303364
• LogD (pH = 7.4): 2.8047078
• Log P: 3.5085733
• Molar Refractivity: 114.1158 cm^3
• Polarizability: 44.93593 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.63
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2