(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 379856
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c2c(ncn1)[nH]cc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H18N4O3/c23-14-8-22(18-13-3-5-19-17(13)20-9-21-18)6-4-12(14)11-1-2-15-16(7-11)25-10-24-15/h1-3,5,7,9,12,14,23H,4,6,8,10H2,(H,19,20,21)/t12-,14+/m0/s1
• InChIKey: HQBVHAUDPIYTGX-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.509257
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6255516
• LogD (pH = 7.4): 1.9265276
• Log P: 2.1159337
• Molar Refractivity: 92.3405 cm^3
• Polarizability: 35.309795 Å^3
• Polar Surface Area: 83.5 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: 2.18
• LOG S: -3.53
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 2