(3aR,7aS)-2-(1,3,4-thiadiazol-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 593619
• Molecular Formular: C10H13N3S
• Molecular Mass: 207.29532
• Monoisotopic Mass: 207.08301843
• SMILES: c1(N2C[C@H]3[C@@H](C2)CC=CC3)scnn1
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)c1scnn1
• InChI: InChI=1S/C10H13N3S/c1-2-4-9-6-13(5-8(9)3-1)10-12-11-7-14-10/h1-2,7-9H,3-6H2/t8-,9+
• InChIKey: TUELXUVIEYMQBH-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(1,3,4-thiadiazol-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(1,3,4-thiadiazol-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-(1,3,4-thiadiazol-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7398131
• LogD (pH = 7.4): 1.7398186
• Log P: 1.7398187
• Molar Refractivity: 60.2917 cm^3
• Polarizability: 21.42208 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: 1.36
• LOG S: -1.88
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1