1-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 834820
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H30N4O2/c1-14-8-15(2)24(20(26)21-14)13-19(25)23-11-17-6-7-18(12-23)22(10-17)9-16-4-3-5-16/h8,16-18H,3-7,9-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: MVQMNVMCPJNEGM-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.209356
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5632722
• LogD (pH = 7.4): -1.2080265
• Log P: 0.79616195
• Molar Refractivity: 102.3858 cm^3
• Polarizability: 39.085453 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -3.15
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4