1-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 650779
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H31N3O2/c1-16-4-2-7-21(26)24(16)11-10-20(25)23-14-18-8-9-19(15-23)22(13-18)12-17-5-3-6-17/h2,4,7,17-19H,3,5-6,8-15H2,1H3/t18-,19-/m1/s1
• InChIKey: FLHDVKRZCSYBCN-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-6-methylpyridin-2-one
• Synonyms: 1-{3-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9287038
• LogD (pH = 7.4): -0.5979327
• Log P: 1.4403679
• Molar Refractivity: 105.5752 cm^3
• Polarizability: 39.952007 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.84
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5