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

• ChemBase ID: 334170
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2/c21-14-3-1-12(2-4-14)15-11-25(20(27)16-5-6-17(26)23-22-16)18-13-7-9-24(10-8-13)19(15)18/h1-4,13,15,18-19H,5-11H2,(H,23,26)/t15-,18+,19+/m0/s1
• InChIKey: ZDPKQQKODZFBON-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{[(2R*,3R*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2478925
• LogD (pH = 7.4): 0.5201495
• Log P: 1.2573844
• Molar Refractivity: 98.0426 cm^3
• Polarizability: 37.568466 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -3.23
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2