N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase ID: 749434
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CN1C(=O)C[C@@H]2N[C@H](C1)CC2)CC
• Canonical SMILES: CCN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H27N5O3/c1-2-22(10-15-20-18(26-21-15)12-4-3-5-12)17(25)11-23-9-14-7-6-13(19-14)8-16(23)24/h12-14,19H,2-11H2,1H3/t13-,14+/m1/s1
• InChIKey: VZXDRGKKPONBDR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC Traditional name: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• Synonyms: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.0027838
• Log P: 0.4018977
• Molar Refractivity: 95.6345 cm^3
• Polarizability: 36.653667 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.39916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9243271

供应商提供(Chembridge)

• Log P: 0.45
• LOG S: -2.22
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1