4-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoic acid

• ChemBase ID: 525148
• Molecular Formular: C19H25FN2O2
• Molecular Mass: 332.4124032
• Monoisotopic Mass: 332.19000627
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c20-15-5-3-13(4-6-15)16-12-22(9-1-2-17(23)24)18-14-7-10-21(11-8-14)19(16)18/h3-6,14,16,18-19H,1-2,7-12H2,(H,23,24)/t16-,18-,19-/m1/s1
• InChIKey: AXCLLHMEDZODFB-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanoic acid
• IUPAC Traditional name: 4-[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanoic acid
• Synonyms: 4-[(2R*,3S*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.930218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76334274
• LogD (pH = 7.4): -0.46304834
• Log P: -0.46012133
• Molar Refractivity: 90.7918 cm^3
• Polarizability: 35.23127 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -5.62
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5