(1R,2R,6S,7S)-4-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 673158
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: N1(C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)c1ncc(CS(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)Cc1ccc(nc1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H22N2O2S/c1-21(19,20)10-11-2-5-16(17-7-11)18-8-14-12-3-4-13(6-12)15(14)9-18/h2,5,7,12-15H,3-4,6,8-10H2,1H3/t12-,13+,14-,15+
• InChIKey: BRBZVVKRRNQGDU-NMWPEEMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[5-(methanesulfonylmethyl)pyridin-2-yl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{5-[(methylsulfonyl)methyl]-2-pyridinyl}-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.480436
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.651729
• LogD (pH = 7.4): 1.2674841
• Log P: 1.2874178
• Molar Refractivity: 84.2258 cm^3
• Polarizability: 32.81538 Å^3
• Polar Surface Area: 50.27 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: 1.37
• LOG S: -2.6
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3