(1S,4S)-2-benzyl-5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase ID: 434363
• Molecular Formular: C22H23FN2O
• Molecular Mass: 350.4292232
• Monoisotopic Mass: 350.17944159
• SMILES: N1(C(=O)C2(CC2)c2ccc(cc2)F)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C22H23FN2O/c23-18-8-6-17(7-9-18)22(10-11-22)21(26)25-15-19-12-20(25)14-24(19)13-16-4-2-1-3-5-16/h1-9,19-20H,10-15H2/t19-,20-/m0/s1
• InChIKey: QYWNDQCNUUKPSI-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-benzyl-5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-benzyl-5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane
• Synonyms: (1S,4S)-2-benzyl-5-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2,5-diazabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6525332
• LogD (pH = 7.4): 3.274816
• Log P: 3.6089418
• Molar Refractivity: 99.3704 cm^3
• Polarizability: 38.529827 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.05
• LOG S: -4.36
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4