ethyl 2-[(5-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate

• ChemBase ID: 518825
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cnc(nc1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O)C
• InChI: InChI=1S/C17H26N4O3/c1-3-24-16(23)11-20(2)17-18-8-12(9-19-17)10-21-13-4-5-14(21)7-15(22)6-13/h8-9,13-15,22H,3-7,10-11H2,1-2H3/t13-,14+,15+
• InChIKey: MMUHDOHVQUZHDA-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(5-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• Synonyms: ethyl [(5-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160741
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9035828
• LogD (pH = 7.4): -0.13548887
• Log P: 0.6020386
• Molar Refractivity: 91.8476 cm^3
• Polarizability: 35.090862 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.16
• LOG S: -0.77
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7