3-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 643862
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H26N4O/c28-23-19(11-18-5-1-2-7-22(18)25-23)14-27-13-17-8-9-21(27)16-26(12-17)15-20-6-3-4-10-24-20/h1-7,10-11,17,21H,8-9,12-16H2,(H,25,28)/t17-,21+/m0/s1
• InChIKey: MBPDAGNWAAWZRW-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.55563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24548201
• LogD (pH = 7.4): 1.7054836
• Log P: 2.4261465
• Molar Refractivity: 112.9428 cm^3
• Polarizability: 43.0302 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -2.37
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4