(1S,5R)-3-(6-aminopyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 546565
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)N)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Nc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C16H23N5O/c17-14-6-15(19-10-18-14)20-8-12-4-5-13(9-20)21(16(12)22)7-11-2-1-3-11/h6,10-13H,1-5,7-9H2,(H2,17,18,19)/t12-,13+/m0/s1
• InChIKey: PIHOYZVJTSNWKP-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(6-aminopyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(6-aminopyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(6-amino-4-pyrimidinyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.025351122
• LogD (pH = 7.4): 1.2912567
• Log P: 1.5005841
• Molar Refractivity: 86.566 cm^3
• Polarizability: 31.947292 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -2.38
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3