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

• ChemBase ID: 636654
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H29N3O2/c23-18-9-14-11-22(12-15(14)10-19(18)24)17-4-7-21(8-5-17)13-16-3-1-2-6-20-16/h1-3,6,14-15,17-19,23-24H,4-5,7-13H2/t14-,15+,18+,19-
• InChIKey: JMEGEKSAURYCFH-DJDHSFSDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0957513
• LogD (pH = 7.4): -3.4239166
• Log P: -0.09521941
• Molar Refractivity: 94.2877 cm^3
• Polarizability: 37.313847 Å^3
• Polar Surface Area: 59.83 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: -0.25
• LOG S: 0.48
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3