(3aR,5R,6S,7aS)-2-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 570351
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(Cc2c(OCCN3CCCCC3)cccc2)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1ccccc1OCCN1CCCCC1
• InChI: InChI=1S/C22H34N2O3/c25-20-12-18-15-24(16-19(18)13-21(20)26)14-17-6-2-3-7-22(17)27-11-10-23-8-4-1-5-9-23/h2-3,6-7,18-21,25-26H,1,4-5,8-16H2/t18-,19+,20+,21-
• InChIKey: JUNFSELWZCRPLJ-UJOPUZHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[2-(2-piperidin-1-ylethoxy)benzyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3941464
• LogD (pH = 7.4): -1.0168276
• Log P: 1.7255144
• Molar Refractivity: 108.14 cm^3
• Polarizability: 42.57216 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -2.26
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6