(1R,5R)-6-benzyl-3-(6-methyl-2-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 560853
• Molecular Formular: C22H30N4
• Molecular Mass: 350.5004
• Monoisotopic Mass: 350.24704698
• SMILES: N1(c2nc(nc(c2)C)CCC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4/c1-3-7-21-23-17(2)12-22(24-21)26-15-19-10-11-20(16-26)25(14-19)13-18-8-5-4-6-9-18/h4-6,8-9,12,19-20H,3,7,10-11,13-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: JIJPWWWOBNMTDA-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-(6-methyl-2-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-(6-methyl-2-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-(6-methyl-2-propyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1265869
• LogD (pH = 7.4): 4.0382566
• Log P: 4.77423
• Molar Refractivity: 108.3923 cm^3
• Polarizability: 41.303318 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.06
• LOG S: -4.21
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5