2-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 835937
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c1(c([nH]cc(c1=O)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-16-10-23-21(17(2)22(16)26)15-25-13-19-8-9-20(25)14-24(12-19)11-18-6-4-3-5-7-18/h3-7,10,19-20H,8-9,11-15H2,1-2H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: KMYLYNNCKAKIJA-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1576617
• LogD (pH = 7.4): 1.4988724
• Log P: 3.0704408
• Molar Refractivity: 107.9043 cm^3
• Polarizability: 41.411304 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.03
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4