(1S,5R)-3-[4-(pyridin-4-yl)pyrimidin-2-yl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 851043
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: N1(c2nc(c3ccncc3)ccn2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)c1nccc(n1)c1ccncc1
• InChI: InChI=1S/C17H19N5O/c23-16-13-2-1-3-14(20-16)11-22(10-13)17-19-9-6-15(21-17)12-4-7-18-8-5-12/h4-9,13-14H,1-3,10-11H2,(H,20,23)/t13-,14+/m1/s1
• InChIKey: CRAQYJBTNUBYLR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[4-(pyridin-4-yl)pyrimidin-2-yl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-[4-(pyridin-4-yl)pyrimidin-2-yl]-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[4-(4-pyridinyl)-2-pyrimidinyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.83
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 0.82

JChem

• Molar Refractivity: 86.9532 cm^3
• Polarizability: 34.212166 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.877868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6107235
• LogD (pH = 7.4): 1.6302762
• Log P: 1.630531