2-ethyl-5-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 365294
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H26N4O4S/c1-4-15-18-11(2)14(17(23)19-15)7-16(22)21-9-12-5-6-13(21)10-20(8-12)26(3,24)25/h12-13H,4-10H2,1-3H3,(H,18,19,23)/t12-,13+/m0/s1
• InChIKey: OVFAGTQPWFTZLE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-ethyl-5-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-ethyl-6-methyl-5-{2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3071362
• LogD (pH = 7.4): -1.3132646
• Log P: -1.3070496
• Molar Refractivity: 97.7785 cm^3
• Polarizability: 38.164665 Å^3
• Polar Surface Area: 99.15 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: 0.63
• LOG S: -2.53
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 3