(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 654560
• Molecular Formular: C19H25N3S
• Molecular Mass: 327.4869
• Monoisotopic Mass: 327.17691882
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H25N3S/c1-15-4-7-19(23-15)14-22-12-17-5-6-18(22)13-21(11-17)10-16-3-2-8-20-9-16/h2-4,7-9,17-18H,5-6,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: DXTMQJFEENPSGX-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-methyl-2-thienyl)methyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.51126254
• LogD (pH = 7.4): 1.4205754
• Log P: 3.397391
• Molar Refractivity: 96.8741 cm^3
• Polarizability: 37.609016 Å^3
• Polar Surface Area: 19.37 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: 2.21
• LOG S: -1.17
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4