(1R,2R,6S,7S)-4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 838528
• Molecular Formular: C14H20ClN3O2S
• Molecular Mass: 329.8455
• Monoisotopic Mass: 329.09647558
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cl)C
• InChI: InChI=1S/C14H20ClN3O2S/c1-8-13(14(15)17(2)16-8)21(19,20)18-6-11-9-3-4-10(5-9)12(11)7-18/h9-12H,3-7H2,1-2H3/t9-,10+,11-,12+
• InChIKey: IINLAOMSLYJBEI-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1317942
• LogD (pH = 7.4): 1.1318122
• Log P: 1.1318125
• Molar Refractivity: 92.8881 cm^3
• Polarizability: 32.353916 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -3.87
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 1