(1R,2S,6R,7S)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 517996
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: c1nc(N2C[C@@H]3[C@H](C2)[C@@H]2CC[C@H]3CC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H20N4/c1-2-11-4-3-10(1)13-7-20(8-14(11)13)16-12-5-6-17-15(12)18-9-19-16/h5-6,9-11,13-14H,1-4,7-8H2,(H,17,18,19)/t10-,11+,13-,14+
• InChIKey: PSDBRORUSPSXOE-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.390969
• LogD (pH = 7.4): 2.6959136
• Log P: 2.8899276
• Molar Refractivity: 79.6825 cm^3
• Polarizability: 30.451363 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.19
• LOG S: -3.88
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1