(3aR,5R,6S,7aS)-2-(3-methyl-1-benzothiophene-2-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 487020
• Molecular Formular: C18H21NO3S
• Molecular Mass: 331.42924
• Monoisotopic Mass: 331.12421454
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)sc2c(c1C)cccc2
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C18H21NO3S/c1-10-13-4-2-3-5-16(13)23-17(10)18(22)19-8-11-6-14(20)15(21)7-12(11)9-19/h2-5,11-12,14-15,20-21H,6-9H2,1H3/t11-,12+,14+,15-
• InChIKey: DTSLGIMWJLXOCX-IKARSPCKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8926562
• LogD (pH = 7.4): 1.8926561
• Log P: 1.8926562
• Molar Refractivity: 90.0102 cm^3
• Polarizability: 35.616646 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.38
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1