(1R,2R,6S,7S)-4-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 503234
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]2C[C@H]3CC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C14H19N3OS/c1-2-12-13(19-16-15-12)14(18)17-6-10-8-3-4-9(5-8)11(10)7-17/h8-11H,2-7H2,1H3/t8-,9+,10-,11+
• InChIKey: BDBSSEPXLQPCSU-DTIDVZRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0512192
• LogD (pH = 7.4): 2.0512195
• Log P: 2.0512195
• Molar Refractivity: 74.8083 cm^3
• Polarizability: 28.143166 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -2.79
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2