(1R,2R,6S,7S)-4-[(3-methylthiophen-2-yl)sulfonyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 478158
• Molecular Formular: C14H19NO2S2
• Molecular Mass: 297.43616
• Monoisotopic Mass: 297.08572085
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C14H19NO2S2/c1-9-4-5-18-14(9)19(16,17)15-7-12-10-2-3-11(6-10)13(12)8-15/h4-5,10-13H,2-3,6-8H2,1H3/t10-,11+,12-,13+
• InChIKey: XHDXHFLXETVXJJ-MPZDIEGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[(3-methylthiophen-2-yl)sulfonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(3-methylthiophen-2-ylsulfonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(3-methyl-2-thienyl)sulfonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7133863
• LogD (pH = 7.4): 2.7133863
• Log P: 2.7133863
• Molar Refractivity: 75.8942 cm^3
• Polarizability: 30.460915 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.25
• LOG S: -4.14
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1