2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 700497
• Molecular Formular: C21H27FN2O
• Molecular Mass: 342.4502832
• Monoisotopic Mass: 342.21074171
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H27FN2O/c22-20-5-2-1-4-18(20)15-23-8-3-9-24(11-10-23)21(25)14-19-13-16-6-7-17(19)12-16/h1-2,4-7,16-17,19H,3,8-15H2/t16-,17+,19+/m1/s1
• InChIKey: HFKZHDRBNKVKRE-AOIWGVFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-4-(2-fluorobenzyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1112903
• LogD (pH = 7.4): 2.5911543
• Log P: 2.7972438
• Molar Refractivity: 99.5917 cm^3
• Polarizability: 37.904266 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: 3.6
• LOG S: -4.77
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4