5-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 722067
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(nc(on1)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O2/c1-22-21(27)20-23-19(28-24-20)13-26-11-14-6-7-17(26)12-25(10-14)18-8-15-4-2-3-5-16(15)9-18/h2-5,14,17-18H,6-13H2,1H3,(H,22,27)/t14-,17+/m0/s1
• InChIKey: SIMSTJSMUBXKMU-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.63643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.421349
• LogD (pH = 7.4): -0.090283625
• Log P: 2.091336
• Molar Refractivity: 108.3987 cm^3
• Polarizability: 40.69725 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -3.84
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4