(1S,5R)-3-benzoyl-6-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 330182
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-19-22-10-17(11-23-19)21(27)25-13-15-8-9-18(25)14-24(12-15)20(26)16-6-4-3-5-7-16/h3-7,10-11,15,18H,2,8-9,12-14H2,1H3/t15-,18+/m0/s1
• InChIKey: BMLHOFRDOYHMPM-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzoyl-6-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzoyl-6-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzoyl-6-[(2-ethyl-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8901831
• LogD (pH = 7.4): 1.8901953
• Log P: 1.8901954
• Molar Refractivity: 103.6586 cm^3
• Polarizability: 38.84966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.05
• LOG S: -3.21
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3