3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide

• ChemBase ID: 832502
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)N)Cc1ncccc1
• Canonical SMILES: NC(=O)CCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C16H24N4O/c17-16(21)6-8-19-9-13-4-5-15(12-19)20(10-13)11-14-3-1-2-7-18-14/h1-3,7,13,15H,4-6,8-12H2,(H2,17,21)/t13-,15+/m0/s1
• InChIKey: ZECIMQDCTVLUID-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• IUPAC Traditional name: 3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• Synonyms: 3-[(1S*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2654746
• LogD (pH = 7.4): -1.3799187
• Log P: 0.103701204
• Molar Refractivity: 82.3993 cm^3
• Polarizability: 32.487473 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.02
• LOG S: -0.44
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5