(3aR,7aS)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 501158
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: s1c(nnc1OC)CN1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: COc1nnc(s1)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C12H17N3OS/c1-16-12-14-13-11(17-12)8-15-6-9-4-2-3-5-10(9)7-15/h2-3,9-10H,4-8H2,1H3/t9-,10+
• InChIKey: ANTNJHYMWOBDPC-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35383502
• LogD (pH = 7.4): 1.2139907
• Log P: 1.4886668
• Molar Refractivity: 70.196 cm^3
• Polarizability: 26.195734 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -2.38
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3