(1S,6R)-9-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 584896
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C14H19N3OS/c1-19-13-12(3-2-7-16-13)14(18)17-10-4-5-11(17)9-15-8-6-10/h2-3,7,10-11,15H,4-6,8-9H2,1H3/t10-,11+/m1/s1
• InChIKey: VYDQOJHVHSMNEQ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-{[2-(methylthio)pyridin-3-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6017402
• LogD (pH = 7.4): -0.00397572
• Log P: 1.3256035
• Molar Refractivity: 78.3475 cm^3
• Polarizability: 30.128832 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.07
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2