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

• ChemBase ID: 563249
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(c([nH]cc(c1=O)C)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H26N4OS/c1-13-5-20-18(14(2)19(13)24)10-23-7-15-3-4-17(23)9-22(6-15)8-16-11-25-12-21-16/h5,11-12,15,17H,3-4,6-10H2,1-2H3,(H,20,24)/t15-,17+/m0/s1
• InChIKey: LHCZTZHCJVTWMX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52996325
• LogD (pH = 7.4): 1.217714
• Log P: 1.8107054
• Molar Refractivity: 102.5905 cm^3
• Polarizability: 39.157818 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: 0.89
• LOG S: -1.57
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4