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

• ChemBase ID: 674178
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1c[nH]c(c(c1=O)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H29N3O/c1-13-7-20-18(14(2)19(13)23)12-21-8-16-5-6-17(11-21)22(10-16)9-15-3-4-15/h7,15-17H,3-6,8-12H2,1-2H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: WYFOOVJRGAQLMK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2953408
• LogD (pH = 7.4): 0.13678432
• Log P: 2.126545
• Molar Refractivity: 95.2337 cm^3
• Polarizability: 36.594193 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: 2.08
• LOG S: -2.27
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4