(1S,5R)-6-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 720254
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-3-18-14(2)19(23-22-18)20(26)25-12-16-6-7-17(25)13-24(11-16)10-15-5-4-8-21-9-15/h4-5,8-9,16-17H,3,6-7,10-13H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: JMNBLYMKCVAHEK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62429297
• LogD (pH = 7.4): 1.1291578
• Log P: 1.7647572
• Molar Refractivity: 103.0815 cm^3
• Polarizability: 38.837894 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -0.9
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4