(3aR,5S,6S,7aS)-2-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 489818
• Molecular Formular: C20H29ClN2O2
• Molecular Mass: 364.90946
• Monoisotopic Mass: 364.19175586
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)C1CCN(c2cc(c(cc2)C)Cl)CC1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C1CCN(CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C20H29ClN2O2/c1-13-2-3-17(10-18(13)21)22-6-4-16(5-7-22)23-11-14-8-19(24)20(25)9-15(14)12-23/h2-3,10,14-16,19-20,24-25H,4-9,11-12H2,1H3/t14-,15+,19-,20-/m0/s1
• InChIKey: QMFQAPZCGWCPPK-VZJWBNGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[1-(3-chloro-4-methylphenyl)-4-piperidinyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1707618
• LogD (pH = 7.4): -0.8570618
• Log P: 2.3250942
• Molar Refractivity: 102.6987 cm^3
• Polarizability: 39.617485 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -3.13
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 2