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

• ChemBase ID: 380952
• Molecular Formular: C13H18N2OS
• Molecular Mass: 250.35982
• Monoisotopic Mass: 250.11398421
• SMILES: c1(N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)nc(cs1)CO
• Canonical SMILES: OCc1csc(n1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C13H18N2OS/c16-6-10-7-17-13(14-10)15-4-11-8-1-2-9(3-8)12(11)5-15/h7-9,11-12,16H,1-6H2/t8-,9+,11-,12+
• InChIKey: WCIGUZAOXJBVSQ-SKWLPYGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9651415
• LogD (pH = 7.4): 1.96535
• Log P: 1.9653528
• Molar Refractivity: 68.04 cm^3
• Polarizability: 26.099953 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.96
• LOG S: -1.85
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2