(1S,5R)-6-[3-(methylsulfanyl)propyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 456923
• Molecular Formular: C17H27N3S
• Molecular Mass: 305.48138
• Monoisotopic Mass: 305.19256888
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCCSC)Cc1cnccc1
• Canonical SMILES: CSCCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C17H27N3S/c1-21-9-3-8-20-13-16-5-6-17(20)14-19(12-16)11-15-4-2-7-18-10-15/h2,4,7,10,16-17H,3,5-6,8-9,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: UILFNARRAAAPLT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[3-(methylsulfanyl)propyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[3-(methylsulfanyl)propyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[3-(methylthio)propyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6027496
• LogD (pH = 7.4): 0.59731925
• Log P: 2.1224122
• Molar Refractivity: 92.1526 cm^3
• Polarizability: 36.204937 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -0.59
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6