2-(pyridin-2-ylsulfanyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 372232
• Molecular Formular: C18H22N4OS2
• Molecular Mass: 374.52348
• Monoisotopic Mass: 374.12350334
• SMILES: N1(C(=O)CSc2ncccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CSc1ccccn1
• InChI: InChI=1S/C18H22N4OS2/c23-18(12-25-17-3-1-2-6-19-17)22-8-14-4-5-16(22)10-21(7-14)9-15-11-24-13-20-15/h1-3,6,11,13-14,16H,4-5,7-10,12H2/t14-,16+/m0/s1
• InChIKey: BRSOUXTWQPRFDQ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylsulfanyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(pyridin-2-ylsulfanyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-[(pyridin-2-ylthio)acetyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.741192
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7695165
• LogD (pH = 7.4): 1.6311954
• Log P: 1.6672505
• Molar Refractivity: 101.9916 cm^3
• Polarizability: 39.56033 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -3.07
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5