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

• ChemBase ID: 448141
• Molecular Formular: C18H19ClFN3OS
• Molecular Mass: 379.8793632
• Monoisotopic Mass: 379.09213914
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc(cc3)Cl)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Clc1ccc(c(c1)F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H19ClFN3OS/c19-14-3-1-12(17(20)5-14)6-22-7-13-2-4-16(9-22)23(18(13)24)8-15-10-25-11-21-15/h1,3,5,10-11,13,16H,2,4,6-9H2/t13-,16+/m0/s1
• InChIKey: KBXREZHGXOWKFO-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-chloro-2-fluorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(4-chloro-2-fluorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(4-chloro-2-fluorobenzyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.824605
• LogD (pH = 7.4): 2.8299131
• Log P: 2.8837967
• Molar Refractivity: 96.4654 cm^3
• Polarizability: 37.14694 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: 1.7
• LOG S: -3.42
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4