1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 408489
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCCn1nccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C22H27FN4O/c23-18-6-4-16(5-7-18)19-15-27(20(28)3-1-11-26-12-2-10-24-26)21-17-8-13-25(14-9-17)22(19)21/h2,4-7,10,12,17,19,21-22H,1,3,8-9,11,13-15H2/t19-,21+,22+/m0/s1
• InChIKey: MQRZLKGRDBZHOD-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-(pyrazol-1-yl)butan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[4-(1H-pyrazol-1-yl)butanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47640485
• LogD (pH = 7.4): 1.2973876
• Log P: 2.124853
• Molar Refractivity: 117.3807 cm^3
• Polarizability: 40.87673 Å^3
• Polar Surface Area: 41.37 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: 2.77
• LOG S: -4.35
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5