(1S,5R)-6-(pyridin-2-ylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 643766
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncn3)[nH]cc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H20N6O/c26-19-13-4-5-15(25(19)10-14-3-1-2-7-20-14)11-24(9-13)18-16-6-8-21-17(16)22-12-23-18/h1-3,6-8,12-13,15H,4-5,9-11H2,(H,21,22,23)/t13-,15+/m0/s1
• InChIKey: VESBUQPGPUMTIM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.055149846
• LogD (pH = 7.4): 1.3741335
• Log P: 1.5644032
• Molar Refractivity: 97.9817 cm^3
• Polarizability: 37.39822 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -2.05
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3