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

• ChemBase ID: 617424
• Molecular Formular: C14H22N2S
• Molecular Mass: 250.40288
• Monoisotopic Mass: 250.15036971
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1sc(cc1)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C14H22N2S/c1-11-3-6-14(17-11)10-16-8-12-4-5-13(16)9-15(2)7-12/h3,6,12-13H,4-5,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ZSSOFBQJUIDWLI-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0705414
• LogD (pH = 7.4): 0.31397864
• Log P: 2.8905904
• Molar Refractivity: 74.4184 cm^3
• Polarizability: 28.911247 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.23
• LOG S: -1.92
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2