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

• ChemBase ID: 782495
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(nccc3)N)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccnc1N
• InChI: InChI=1S/C20H24N4O/c21-19-17(7-4-10-22-19)13-23-11-15-8-9-18(23)14-24(12-15)20(25)16-5-2-1-3-6-16/h1-7,10,15,18H,8-9,11-14H2,(H2,21,22)/t15-,18-/m1/s1
• InChIKey: JCDVYJYFCSDACY-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19706847
• LogD (pH = 7.4): 1.526637
• Log P: 1.9607762
• Molar Refractivity: 100.2709 cm^3
• Polarizability: 37.7956 Å^3
• Polar Surface Area: 62.46 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: 1.03
• LOG S: -2.53
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3