(3aR,5R,6S,7aS)-2-(1-benzylpiperidin-4-yl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 729819
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H30N2O2/c23-19-10-16-13-22(14-17(16)11-20(19)24)18-6-8-21(9-7-18)12-15-4-2-1-3-5-15/h1-5,16-20,23-24H,6-14H2/t16-,17+,19+,20-
• InChIKey: BVXSKLAQQGOTNM-KJWXAFIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(1-benzylpiperidin-4-yl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(1-benzylpiperidin-4-yl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(1-benzyl-4-piperidinyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.21848
• LogD (pH = 7.4): -2.5333242
• Log P: 1.0409812
• Molar Refractivity: 96.9668 cm^3
• Polarizability: 38.219284 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -1.66
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3