(2R,3R,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 674444
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: N1(C(=O)c2n[nH]c3c2CCC3)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H25FN4O/c23-15-6-4-13(5-7-15)17-12-27(20-14-8-10-26(11-9-14)21(17)20)22(28)19-16-2-1-3-18(16)24-25-19/h4-7,14,17,20-21H,1-3,8-12H2,(H,24,25)/t17-,20+,21+/m0/s1
• InChIKey: OUUOYTRBKWFQRI-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4907622
• LogD (pH = 7.4): 2.2315185
• Log P: 2.812732
• Molar Refractivity: 106.4226 cm^3
• Polarizability: 39.796764 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.72
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2