(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 381719
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)c2c(ncn1)[nH]cc2
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H23N5O2/c22-11-2-6-20(7-3-11)13-4-8-21(9-14(13)23)16-12-1-5-17-15(12)18-10-19-16/h1,5,10-11,13-14,22-23H,2-4,6-9H2,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: KNLOMTGYWBXLCR-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.458384
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.5434065
• LogD (pH = 7.4): -1.6794109
• Log P: -0.12696807
• Molar Refractivity: 88.776 cm^3
• Polarizability: 33.952583 Å^3
• Polar Surface Area: 88.51 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: -0.82
• LOG S: 0.19
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 2