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

• ChemBase ID: 419623
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCn3nccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CCn1cccn1
• InChI: InChI=1S/C19H23N5O2/c25-18(6-11-23-10-1-7-21-23)24-13-15-2-3-17(24)14-22(12-15)19(26)16-4-8-20-9-5-16/h1,4-5,7-10,15,17H,2-3,6,11-14H2/t15-,17+/m0/s1
• InChIKey: ZQZGETZKELZYBY-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.034128636
• LogD (pH = 7.4): 0.03707579
• Log P: 0.037113514
• Molar Refractivity: 108.0173 cm^3
• Polarizability: 36.856956 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: -0.46
• LOG S: -2.69
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4