(1R,2R,6S,7S)-4-[(4-methanesulfonylphenyl)methyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 399082
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@H]3[C@@H]([C@@H]4O[C@H]3CC4)C2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H21NO3S/c1-21(18,19)12-4-2-11(3-5-12)8-17-9-13-14(10-17)16-7-6-15(13)20-16/h2-5,13-16H,6-10H2,1H3/t13-,14+,15+,16-
• InChIKey: NAYQDUCSKVQFGB-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[(4-methanesulfonylphenyl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[(4-methanesulfonylphenyl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[4-(methylsulfonyl)benzyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0618705
• LogD (pH = 7.4): 0.5094642
• Log P: 0.78748566
• Molar Refractivity: 82.1196 cm^3
• Polarizability: 32.912746 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -1.85
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3