3-(methylsulfanyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 341065
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: N1(C(=O)c2ncccc2)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)c1ccccn1
• InChI: InChI=1S/C17H23N3O2S/c1-23-9-7-16(21)20-11-13-5-6-14(20)12-19(10-13)17(22)15-4-2-3-8-18-15/h2-4,8,13-14H,5-7,9-12H2,1H3/t13-,14+/m0/s1
• InChIKey: XSLGRQOSWIDLDG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(methylthio)propanoyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1416436
• LogD (pH = 7.4): 1.1416593
• Log P: 1.1416595
• Molar Refractivity: 91.6248 cm^3
• Polarizability: 35.349728 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: 0.52
• LOG S: -2.08
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4