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

• ChemBase ID: 851687
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H28N4O4/c1-13-8-22(19(26)20-18(13)25)12-17(24)23-10-14-2-3-16(23)11-21(9-14)15-4-6-27-7-5-15/h8,14-16H,2-7,9-12H2,1H3,(H,20,25,26)/t14-,16+/m0/s1
• InChIKey: BMIGEUNEZLCAGG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.118261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.118735
• LogD (pH = 7.4): -2.817728
• Log P: -1.1512463
• Molar Refractivity: 99.2703 cm^3
• Polarizability: 38.477913 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.45
• Polar Surface Area: 87.64 Å^2
• Rotatable Bonds: 3