(1S,5R)-6-(cyclopropylmethyl)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 668494
• Molecular Formular: C21H27FN4
• Molecular Mass: 354.4642832
• Monoisotopic Mass: 354.2219751
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H27FN4/c22-19-6-4-17(5-7-19)21-18(9-23-24-21)13-25-10-16-3-8-20(14-25)26(12-16)11-15-1-2-15/h4-7,9,15-16,20H,1-3,8,10-14H2,(H,23,24)/t16-,20+/m0/s1
• InChIKey: LZEKWHMZZQUVNT-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0019962937
• LogD (pH = 7.4): 2.0337179
• Log P: 3.5923872
• Molar Refractivity: 103.0822 cm^3
• Polarizability: 40.704964 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.28
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5