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

• ChemBase ID: 620318
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C1CCN(c2ncccn2)CC1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H26N4O2/c22-15-8-12-10-21(11-13(12)9-16(15)23)14-2-6-20(7-3-14)17-18-4-1-5-19-17/h1,4-5,12-16,22-23H,2-3,6-11H2/t12-,13+,15+,16-
• InChIKey: JHVCZJAWVSGYFA-UPUJQMMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897409
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5275593
• LogD (pH = 7.4): -3.0201147
• Log P: -0.037096124
• Molar Refractivity: 89.463 cm^3
• Polarizability: 34.209793 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -0.99
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 2