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

• ChemBase ID: 836045
• Molecular Formular: C21H25N3OS
• Molecular Mass: 367.5077
• Monoisotopic Mass: 367.17183344
• SMILES: N1(C(=O)CSc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CSc1ccccc1
• InChI: InChI=1S/C21H25N3OS/c25-21(16-26-20-7-2-1-3-8-20)24-13-17-9-10-19(24)15-23(12-17)14-18-6-4-5-11-22-18/h1-8,11,17,19H,9-10,12-16H2/t17-,19+/m0/s1
• InChIKey: WWMVDUGDQMWPSG-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.797743
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0884917
• LogD (pH = 7.4): 2.315107
• Log P: 2.4140003
• Molar Refractivity: 106.4697 cm^3
• Polarizability: 41.76879 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -2.8
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5