(3aR,7aS)-2-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 738512
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C13H17N3OS/c1-2-11-12(18-15-14-11)13(17)16-7-9-5-3-4-6-10(9)8-16/h3-4,9-10H,2,5-8H2,1H3/t9-,10+
• InChIKey: NHFDBFMMAWHNPJ-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.023554
• LogD (pH = 7.4): 2.023554
• Log P: 2.023554
• Molar Refractivity: 73.2309 cm^3
• Polarizability: 26.779615 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: 1.71
• LOG S: -2.58
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2