3-(4-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 858362
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCn3ncc(c3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-15-9-22-24(11-15)8-6-19(26)25-13-16-4-5-18(25)14-23(12-16)20(27)17-3-2-7-21-10-17/h2-3,7,9-11,16,18H,4-6,8,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: FGRGIMWUXJLYGS-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54547334
• LogD (pH = 7.4): 0.55047077
• Log P: 0.5505349
• Molar Refractivity: 113.0585 cm^3
• Polarizability: 38.617798 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.09
• LOG S: -3.27
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4