1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 549872
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1c(N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H26N4O/c23-14-4-7-21(8-5-14)17-3-6-19-18(20-17)22-10-15-12-1-2-13(9-12)16(15)11-22/h3,6,12-16,23H,1-2,4-5,7-11H2/t12-,13+,15-,16+
• InChIKey: ZWUHQOUOSCIIKY-SDSIWUNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-4-pyrimidinyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92398006
• LogD (pH = 7.4): 1.9650445
• Log P: 2.0840244
• Molar Refractivity: 92.1413 cm^3
• Polarizability: 34.30294 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.0
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2