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

• ChemBase ID: 511928
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: n1c(N2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H26N4O3/c22-13-2-5-20(6-3-13)16-1-4-18-17(19-16)21-9-11-7-14(23)15(24)8-12(11)10-21/h1,4,11-15,22-24H,2-3,5-10H2/t11-,12+,14+,15-
• InChIKey: AUNBOCLQVYWAOK-IKARSPCKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.875011
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2034734
• LogD (pH = 7.4): -0.16236347
• Log P: -0.043341268
• Molar Refractivity: 92.4783 cm^3
• Polarizability: 34.476105 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.2
• LOG S: -1.81
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2