5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 767707
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3cnc(nc3)N(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)21-22-10-17(11-23-21)14-25-12-16-8-9-19(25)15-26(13-16)20(27)18-6-4-3-5-7-18/h3-7,10-11,16,19H,8-9,12-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: VLERPFGNGZTKJV-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N,N-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5090111
• LogD (pH = 7.4): 2.036393
• Log P: 2.2762365
• Molar Refractivity: 108.4528 cm^3
• Polarizability: 40.584778 Å^3
• Polar Surface Area: 52.57 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: 1.48
• LOG S: -3.13
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4