(1S,5R)-6-(pyridin-2-ylmethyl)-3-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 732157
• Molecular Formular: C20H20F3N3O
• Molecular Mass: 375.3875096
• Monoisotopic Mass: 375.15584694
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(c(cc3)F)F)F)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H20F3N3O/c21-17-7-5-13(18(22)19(17)23)9-25-10-14-4-6-16(12-25)26(20(14)27)11-15-3-1-2-8-24-15/h1-3,5,7-8,14,16H,4,6,9-12H2/t14-,16+/m0/s1
• InChIKey: MQCAACPNLVYLPX-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(2,3,4-trifluorobenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0380774
• LogD (pH = 7.4): 2.670531
• Log P: 2.6886907
• Molar Refractivity: 94.7281 cm^3
• Polarizability: 35.946747 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -2.17
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4