(1S,5R)-3-(1-benzyl-1H-pyrazole-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 356086
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(=O)c2cn(nc2)Cc2ccccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-28-10-9-25-19-8-7-17(21(25)27)13-23(15-19)20(26)18-11-22-24(14-18)12-16-5-3-2-4-6-16/h2-6,11,14,17,19H,7-10,12-13,15H2,1H3/t17-,19+/m0/s1
• InChIKey: WNQJOAAXPUWAFL-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1-benzyl-1H-pyrazole-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1-benzylpyrazole-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.134254
• LogD (pH = 7.4): 1.1342655
• Log P: 1.1342657
• Molar Refractivity: 117.034 cm^3
• Polarizability: 40.20976 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.14
• LOG S: -3.42
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6