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

• ChemBase ID: 438104
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H28N4O2/c1-13-20-8-16(19(25)21-13)7-18(24)23-11-15-5-6-17(12-23)22(10-15)9-14-3-2-4-14/h8,14-15,17H,2-7,9-12H2,1H3,(H,20,21,25)/t15-,17-/m1/s1
• InChIKey: NIYDPIKBBQJFIC-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.040487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0755723
• LogD (pH = 7.4): -1.749872
• Log P: -0.45218316
• Molar Refractivity: 96.0033 cm^3
• Polarizability: 37.24677 Å^3
• Polar Surface Area: 65.01 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: 1.47
• LOG S: -2.97
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4