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

• ChemBase ID: 513056
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)20-9-7-16(11-23-20)12-25-13-17-6-8-18(25)15-26(14-17)21(27)19-5-3-4-10-22-19/h3-5,7,9-11,17-18H,6,8,12-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ZDPXFZXJWBDONE-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.06137772
• LogD (pH = 7.4): 1.6388788
• Log P: 2.065924
• Molar Refractivity: 107.4702 cm^3
• Polarizability: 40.58371 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: 0.94
• LOG S: -2.67
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4