(1S,5R)-6-methyl-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 639218
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3nc(no3)c3cnccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H21N5O3/c1-22-14-5-4-13(18(22)25)10-23(11-14)16(24)7-6-15-20-17(21-26-15)12-3-2-8-19-9-12/h2-3,8-9,13-14H,4-7,10-11H2,1H3/t13-,14+/m0/s1
• InChIKey: OOBFDMUBYQCYHA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-methyl-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-methyl-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-methyl-3-{3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3623095
• LogD (pH = 7.4): 0.36802253
• Log P: 0.36809596
• Molar Refractivity: 104.4226 cm^3
• Polarizability: 36.088047 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.74
• LOG S: -2.42
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4