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

• ChemBase ID: 608333
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CCn2nccc2C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCn1nccc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-4-8-20-23(15)9-5-19(24)22-13-16-2-3-18(22)14-21(12-16)17-6-10-25-11-7-17/h4,8,16-18H,2-3,5-7,9-14H2,1H3/t16-,18+/m0/s1
• InChIKey: CUPSIEUMPWVQRU-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0535724
• LogD (pH = 7.4): -1.775876
• Log P: 0.33446458
• Molar Refractivity: 108.8577 cm^3
• Polarizability: 37.769997 Å^3
• Polar Surface Area: 50.6 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: 2.99
• LOG S: -4.28
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4