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

• ChemBase ID: 529965
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)OC)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C17H24N4O2/c1-23-16-7-15(18-11-19-16)20-9-13-5-6-14(10-20)21(17(13)22)8-12-3-2-4-12/h7,11-14H,2-6,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: XOYWHNQKNZCMRO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1045616
• LogD (pH = 7.4): 2.170922
• Log P: 2.1718388
• Molar Refractivity: 88.3288 cm^3
• Polarizability: 33.337402 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -3.1
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4