(1S,5R)-3-(5-chloro-3-fluoropyridin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 721401
• Molecular Formular: C13H15ClFN3O
• Molecular Mass: 283.7291032
• Monoisotopic Mass: 283.08876802
• SMILES: N1(c2ncc(cc2F)Cl)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Clc1cnc(c(c1)F)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C13H15ClFN3O/c1-17-10-3-2-8(13(17)19)6-18(7-10)12-11(15)4-9(14)5-16-12/h4-5,8,10H,2-3,6-7H2,1H3/t8-,10+/m0/s1
• InChIKey: YRKCASPLUYQHBS-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-chloro-3-fluoropyridin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-chloro-3-fluoropyridin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(5-chloro-3-fluoropyridin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9623395
• LogD (pH = 7.4): 1.9624892
• Log P: 1.9624912
• Molar Refractivity: 71.2091 cm^3
• Polarizability: 26.706493 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.32
• LOG S: -2.4
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1