(1R,3s,6r,8S)-4-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 347585
• Molecular Formular: C20H23F2N3
• Molecular Mass: 343.4135264
• Monoisotopic Mass: 343.18600419
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C20H23F2N3/c21-16-1-2-18(19(22)8-16)20-15(9-23-24-20)11-25-10-14-4-12-3-13(5-14)7-17(25)6-12/h1-2,8-9,12-14,17H,3-7,10-11H2,(H,23,24)/t12-,13+,14+,17-
• InChIKey: ZNQAYELDABMMDY-BNFBLXTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3S*,6R*,8S*)-4-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7541206
• LogD (pH = 7.4): 3.5272715
• Log P: 4.338329
• Molar Refractivity: 94.5343 cm^3
• Polarizability: 36.983086 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.6
• LOG S: -4.62
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3