3-(methylsulfanyl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 642777
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCSC)C[C@H](C1)CC2
• Canonical SMILES: CSCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C17H23N3O2S/c1-23-8-6-16(21)20-11-13-4-5-15(20)12-19(10-13)17(22)14-3-2-7-18-9-14/h2-3,7,9,13,15H,4-6,8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: BCJIBIHBNBSENR-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(methylthio)propanoyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75087035
• LogD (pH = 7.4): 0.75574654
• Log P: 0.7558092
• Molar Refractivity: 91.9968 cm^3
• Polarizability: 35.344833 Å^3
• Polar Surface Area: 53.51 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: 0.23
• LOG S: -3.14
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4