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

• ChemBase ID: 469840
• Molecular Formular: C18H21N5O3S
• Molecular Mass: 387.45604
• Monoisotopic Mass: 387.13651056
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCSc3oc(nn3)c3ccncc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C18H21N5O3S/c1-22-14-3-2-13(17(22)25)10-23(11-14)15(24)6-9-27-18-21-20-16(26-18)12-4-7-19-8-5-12/h4-5,7-8,13-14H,2-3,6,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: SWYWATADSXCMKC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.083169244
• LogD (pH = 7.4): 0.083543085
• Log P: 0.08354785
• Molar Refractivity: 112.154 cm^3
• Polarizability: 39.178413 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.26
• LOG S: -3.1
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5