(2R,3S,6R)-3-(4-fluorophenyl)-5-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 469179
• Molecular Formular: C22H29FN4
• Molecular Mass: 368.4908632
• Monoisotopic Mass: 368.23762517
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)CCCn1ncc(c1)C
• Canonical SMILES: Fc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCn1ncc(c1)C
• InChI: InChI=1S/C22H29FN4/c1-16-13-24-27(14-16)10-2-9-26-15-20(17-3-5-19(23)6-4-17)22-21(26)18-7-11-25(22)12-8-18/h3-6,13-14,18,20-22H,2,7-12,15H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: BIHDUEKXZRIDIL-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(4-fluorophenyl)-5-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(4-fluorophenyl)-5-[3-(4-methylpyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(4-fluorophenyl)-5-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6859013
• LogD (pH = 7.4): 0.4040376
• Log P: 3.0728118
• Molar Refractivity: 118.1518 cm^3
• Polarizability: 40.949276 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -3.58
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5