(1S,5R)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 817334
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: c1(cn(nc1)CC)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C16H28N4/c1-3-7-19-11-14-5-6-16(19)13-18(9-14)10-15-8-17-20(4-2)12-15/h8,12,14,16H,3-7,9-11,13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: OMMQPRQXKSNQBU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(1-ethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7378721
• LogD (pH = 7.4): 0.33102435
• Log P: 1.9958466
• Molar Refractivity: 95.3968 cm^3
• Polarizability: 32.59739 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.63
• LOG S: -1.6
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5