{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 550436
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: c1(N2C[C@H]3[C@@H](C2)[C@H]2O[C@@H]3CC2)nc(cs1)CO
• Canonical SMILES: OCc1csc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C12H16N2O2S/c15-5-7-6-17-12(13-7)14-3-8-9(4-14)11-2-1-10(8)16-11/h6,8-11,15H,1-5H2/t8-,9+,10+,11-
• InChIKey: GGUKHUXBRVSLPX-CKIJPRSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77077836
• LogD (pH = 7.4): 0.7709863
• Log P: 0.7709891
• Molar Refractivity: 64.9773 cm^3
• Polarizability: 24.996185 Å^3
• Polar Surface Area: 45.59 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: -0.94
• LOG S: -0.24
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2