(1R,2S,6R,7S)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 676119
• Molecular Formular: C14H21N3S
• Molecular Mass: 263.40164
• Monoisotopic Mass: 263.14561869
• SMILES: c1(c(nns1)C)CN1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Cc1nnsc1CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C14H21N3S/c1-9-14(18-16-15-9)8-17-6-12-10-2-3-11(5-4-10)13(12)7-17/h10-13H,2-8H2,1H3/t10-,11+,12-,13+
• InChIKey: PAFQPJAYPDZFCQ-MPZDIEGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.80570537
• LogD (pH = 7.4): 0.7425687
• Log P: 2.4386566
• Molar Refractivity: 74.4533 cm^3
• Polarizability: 28.611528 Å^3
• Polar Surface Area: 29.02 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: 3.19
• LOG S: -2.84
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2