3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one

• ChemBase ID: 402477
• Molecular Formular: C21H30FN3O
• Molecular Mass: 359.4808032
• Monoisotopic Mass: 359.23729082
• SMILES: N1([C@@H]2C[C@H](C1)CC2)CCC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H30FN3O/c22-20-5-2-1-4-18(20)16-23-9-3-10-24(13-12-23)21(26)8-11-25-15-17-6-7-19(25)14-17/h1-2,4-5,17,19H,3,6-16H2/t17-,19+/m1/s1
• InChIKey: OVEILPOTRHSUQM-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC Traditional name: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}propan-1-one
• Synonyms: (1S*,4R*)-2-{3-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9856944
• LogD (pH = 7.4): -0.35459766
• Log P: 2.1214025
• Molar Refractivity: 102.6844 cm^3
• Polarizability: 39.67366 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -4.22
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5