(1S,6R)-9-(4-propylpyrimidine-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 536143
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C15H22N4O/c1-2-3-14-13(9-17-10-18-14)15(20)19-11-4-5-12(19)8-16-7-6-11/h9-12,16H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: HRFSSBYCNVGNAM-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(4-propylpyrimidine-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-(4-propylpyrimidine-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[(4-propylpyrimidin-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2535203
• LogD (pH = 7.4): -0.65601027
• Log P: 0.67356557
• Molar Refractivity: 77.9157 cm^3
• Polarizability: 29.785503 Å^3
• Polar Surface Area: 58.12 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: 0.21
• LOG S: -2.69
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3