(2R,3R,6R)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 440584
• Molecular Formular: C24H25FN2O2
• Molecular Mass: 392.4659032
• Monoisotopic Mass: 392.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc2c(OCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H25FN2O2/c25-19-4-1-15(2-5-19)20-14-27(22-16-7-10-26(11-8-16)23(20)22)24(28)18-3-6-21-17(13-18)9-12-29-21/h1-6,13,16,20,22-23H,7-12,14H2/t20-,22+,23+/m0/s1
• InChIKey: UPTZLAHANTZDOR-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3R*,6R*)-5-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7467214
• LogD (pH = 7.4): 2.5129673
• Log P: 3.2331357
• Molar Refractivity: 109.9673 cm^3
• Polarizability: 41.873672 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -5.09
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2