(3aR,5S,6S,7aS)-2-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 593483
• Molecular Formular: C14H23N3O4S
• Molecular Mass: 329.41512
• Monoisotopic Mass: 329.14092723
• SMILES: S(=O)(=O)(c1cn(nc1)CCC)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: CCCn1ncc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C14H23N3O4S/c1-2-3-16-9-12(6-15-16)22(20,21)17-7-10-4-13(18)14(19)5-11(10)8-17/h6,9-11,13-14,18-19H,2-5,7-8H2,1H3/t10-,11+,13-,14-/m0/s1
• InChIKey: RUCXWMDSFBLIGO-XCCSTKFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-ylsulfonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(1-propyl-1H-pyrazol-4-yl)sulfonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.566651
• LogD (pH = 7.4): -0.56664866
• Log P: -0.5666485
• Molar Refractivity: 93.1003 cm^3
• Polarizability: 32.485027 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.05
• LOG S: -1.56
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3