3-(4-chloro-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase ID: 566751
• Molecular Formular: C16H25ClN4O2
• Molecular Mass: 340.8483
• Monoisotopic Mass: 340.16660374
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H25ClN4O2/c1-23-7-6-19-9-13-2-3-15(19)12-20(10-13)16(22)4-5-21-11-14(17)8-18-21/h8,11,13,15H,2-7,9-10,12H2,1H3/t13-,15-/m1/s1
• InChIKey: OUUQBSFIRAMIIB-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• Synonyms: (1R*,5R*)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0879896
• LogD (pH = 7.4): -0.3266614
• Log P: 0.7307863
• Molar Refractivity: 101.0808 cm^3
• Polarizability: 34.98724 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -2.85
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6