(1R,5S)-6-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase ID: 375202
• Molecular Formular: C17H22N2OS
• Molecular Mass: 302.43438
• Monoisotopic Mass: 302.14528433
• SMILES: c1(nc(c(o1)C)CN1[C@@H]2C[C@H](C1)CCC2)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1C[C@H]2C[C@@H]1CCC2)c1sccc1C
• InChI: InChI=1S/C17H22N2OS/c1-11-6-7-21-16(11)17-18-15(12(2)20-17)10-19-9-13-4-3-5-14(19)8-13/h6-7,13-14H,3-5,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: RNTWDVDCFGRYNW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-6-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81614655
• LogD (pH = 7.4): 2.5657923
• Log P: 3.6990488
• Molar Refractivity: 96.1235 cm^3
• Polarizability: 33.574696 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.8
• LOG S: -3.35
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3