(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 832554
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H30N4O3/c1-3-18-22-13(2)17(20(27)23-18)9-19(26)24-11-15-7-8-16(12-24)25(21(15)28)10-14-5-4-6-14/h14-16H,3-12H2,1-2H3,(H,22,23,27)/t15-,16+/m0/s1
• InChIKey: BXQARIGIHCAOKQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53653276
• LogD (pH = 7.4): 0.53041214
• Log P: 0.5366272
• Molar Refractivity: 106.1225 cm^3
• Polarizability: 40.63571 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.39
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5