1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 531087
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1c(N2C[C@H]3[C@@H](C2)[C@@H]2C[C@H]3CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H24N4O/c22-13-4-6-20(8-13)16-3-5-18-17(19-16)21-9-14-11-1-2-12(7-11)15(14)10-21/h3,5,11-15,22H,1-2,4,6-10H2/t11-,12+,13?,14-,15+
• InChIKey: MHAVQQSZCIQIDD-AXOHJZAGSA-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}pyrrolidin-3-ol
• IUPAC Traditional name: 1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: 1-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-4-pyrimidinyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.875287
• LogD (pH = 7.4): 1.9103191
• Log P: 2.0240648
• Molar Refractivity: 87.2759 cm^3
• Polarizability: 32.464066 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: 2.17
• LOG S: -3.24
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2