1-{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 750357
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O3/c1-12-6-22(18(25)19-17(12)24)11-16(23)21-9-14-4-5-15(10-21)20(8-14)7-13-2-3-13/h6,13-15H,2-5,7-11H2,1H3,(H,19,24,25)/t14-,15-/m1/s1
• InChIKey: SWPGRMIMHPLDGO-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.065823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2102993
• LogD (pH = 7.4): -1.7239802
• Log P: -0.2795874
• Molar Refractivity: 92.7368 cm^3
• Polarizability: 35.919895 Å^3
• Polar Surface Area: 72.96 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: 0.81
• LOG S: -2.42
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4