5-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 637926
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N3O3/c1-9-12(16(22)19-17(23)18-9)6-15(21)20-7-13-10-2-3-11(5-4-10)14(13)8-20/h10-11,13-14H,2-8H2,1H3,(H2,18,19,22,23)/t10-,11+,13-,14+
• InChIKey: IFQGCPVIHVWARP-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17851956
• LogD (pH = 7.4): 0.17729267
• Log P: 0.17853545
• Molar Refractivity: 85.2065 cm^3
• Polarizability: 32.55744 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.53
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 2