1-{2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 587043
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N4O4/c1-11-6-21(18(26)19-16(11)24)10-15(23)20-8-13-4-5-14(9-20)22(17(13)25)7-12-2-3-12/h6,12-14H,2-5,7-10H2,1H3,(H,19,24,26)/t13-,14+/m0/s1
• InChIKey: QBACAOSQHQWZAJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-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-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5794387
• LogD (pH = 7.4): -0.5804982
• Log P: -0.5794246
• Molar Refractivity: 92.41 cm^3
• Polarizability: 35.66611 Å^3
• Polar Surface Area: 90.03 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: -0.17
• LOG S: -2.99
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4