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

• ChemBase ID: 392183
• 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)CCn1nc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C22H27FN4O/c1-15-6-12-26(24-15)13-9-20(28)27-14-19(16-2-4-18(23)5-3-16)22-21(27)17-7-10-25(22)11-8-17/h2-6,12,17,19,21-22H,7-11,13-14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: LQAOPUYJZRXUPX-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]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6346342
• LogD (pH = 7.4): 1.140085
• Log P: 1.967562
• Molar Refractivity: 117.2172 cm^3
• Polarizability: 40.797615 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -4.57
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4