(1R,5S)-3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 455397
• Molecular Formular: C15H23N5OS
• Molecular Mass: 321.44102
• Monoisotopic Mass: 321.16233138
• SMILES: n1c(N2C[C@@H]3C(=O)N[C@H](C2)CC3)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C15H23N5OS/c1-2-3-6-22-15-18-12(16)7-13(19-15)20-8-10-4-5-11(9-20)17-14(10)21/h7,10-11H,2-6,8-9H2,1H3,(H,17,21)(H2,16,18,19)/t10-,11+/m1/s1
• InChIKey: DATOYGUXLVGLDI-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-[6-amino-2-(butylthio)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.663336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8816449
• LogD (pH = 7.4): 2.224577
• Log P: 2.5788863
• Molar Refractivity: 91.754 cm^3
• Polarizability: 33.91286 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -2.88
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5