(3aR,5R,6S,7aS)-2-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 447227
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H27NO4/c1-12(4-13-2-3-18-19(5-13)24-11-23-18)8-20-9-14-6-16(21)17(22)7-15(14)10-20/h2-3,5,12,14-17,21-22H,4,6-11H2,1H3/t12?,14-,15+,16+,17-
• InChIKey: BZSLJRAAXPLBBA-KFXFOFMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7250695
• LogD (pH = 7.4): -0.82190955
• Log P: 1.7356112
• Molar Refractivity: 91.1102 cm^3
• Polarizability: 36.127113 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -2.27
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4