(3aR,5S,6S,7aS)-2-[(5-butylthiophen-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 822593
• Molecular Formular: C17H27NO2S
• Molecular Mass: 309.46678
• Monoisotopic Mass: 309.17625011
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1sc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(s1)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H27NO2S/c1-2-3-4-14-5-6-15(21-14)11-18-9-12-7-16(19)17(20)8-13(12)10-18/h5-6,12-13,16-17,19-20H,2-4,7-11H2,1H3/t12-,13+,16-,17-/m0/s1
• InChIKey: BNVFIBHHFNQUIF-RMHZUWNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[(5-butylthiophen-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[(5-butylthiophen-2-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(5-butyl-2-thienyl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44628626
• LogD (pH = 7.4): 0.92446536
• Log P: 2.9066231
• Molar Refractivity: 87.1879 cm^3
• Polarizability: 34.14522 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -2.48
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5