(1S,5R)-3-(2-amino-5-methylpyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 786401
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: N1(c2nc(ncc2C)N)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(N)ncc1C
• InChI: InChI=1S/C15H23N5O2/c1-10-7-17-15(16)18-13(10)19-8-11-3-4-12(9-19)20(14(11)21)5-6-22-2/h7,11-12H,3-6,8-9H2,1-2H3,(H2,16,17,18)/t11-,12+/m0/s1
• InChIKey: ZNXUZOTXZQHGPE-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-amino-5-methylpyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-amino-5-methylpyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-amino-5-methylpyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.621626
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.40537736
• LogD (pH = 7.4): 0.6647538
• Log P: 0.8262125
• Molar Refractivity: 85.7402 cm^3
• Polarizability: 31.480429 Å^3
• Polar Surface Area: 84.58 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: 0.18
• LOG S: -2.89
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4