(1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 466675
• Molecular Formular: C17H18F2N4OS
• Molecular Mass: 364.4128264
• Monoisotopic Mass: 364.11693866
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H18F2N4OS/c18-12-3-15(19)16(20-4-12)17(24)23-6-11-1-2-14(23)8-22(5-11)7-13-9-25-10-21-13/h3-4,9-11,14H,1-2,5-8H2/t11-,14+/m0/s1
• InChIKey: SZCCWXKSVFSMRO-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3,5-difluoropyridin-2-yl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.591977
• LogD (pH = 7.4): 1.5583129
• Log P: 1.6067635
• Molar Refractivity: 90.004 cm^3
• Polarizability: 33.929897 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.16
• LOG S: -3.03
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3