(1R,2S,6R,7S)-4-(1,3,4-thiadiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 573083
• Molecular Formular: C12H17N3S
• Molecular Mass: 235.34848
• Monoisotopic Mass: 235.11431856
• SMILES: N1(c2scnn2)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: C1C[C@H]2CC[C@@H]1[C@@H]1[C@H]2CN(C1)c1scnn1
• InChI: InChI=1S/C12H17N3S/c1-2-9-4-3-8(1)10-5-15(6-11(9)10)12-14-13-7-16-12/h7-11H,1-6H2/t8-,9+,10-,11+
• InChIKey: HKOGJTCDSBZHME-DTIDVZRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-(1,3,4-thiadiazol-2-yl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(1,3,4-thiadiazol-2-yl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(1,3,4-thiadiazol-2-yl)-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.212047
• LogD (pH = 7.4): 2.2120526
• Log P: 2.2120526
• Molar Refractivity: 66.4701 cm^3
• Polarizability: 24.618568 Å^3
• Polar Surface Area: 29.02 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: 2.05
• LOG S: -2.67
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1