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

• ChemBase ID: 409813
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H26N4O3/c1-15-9-25(21(28)22-20(15)27)14-19(26)24-12-17-7-8-18(13-24)23(11-17)10-16-5-3-2-4-6-16/h2-6,9,17-18H,7-8,10-14H2,1H3,(H,22,27,28)/t17-,18-/m1/s1
• InChIKey: OWAWAQHUNBYQGS-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.016551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8959547
• LogD (pH = 7.4): -0.15619543
• Log P: 0.85107327
• Molar Refractivity: 105.4074 cm^3
• Polarizability: 40.68649 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: 1.39
• LOG S: -3.17
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4