(1S,5R)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 352865
• Molecular Formular: C16H23ClN4O3
• Molecular Mass: 354.83182
• Monoisotopic Mass: 354.1458683
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCn3ncc(c3)Cl)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H23ClN4O3/c1-24-7-6-21-14-3-2-12(16(21)23)9-19(11-14)15(22)4-5-20-10-13(17)8-18-20/h8,10,12,14H,2-7,9,11H2,1H3/t12-,14+/m0/s1
• InChIKey: LSBLVLOTCUYGLJ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07123537
• LogD (pH = 7.4): 0.07125016
• Log P: 0.07125036
• Molar Refractivity: 100.754 cm^3
• Polarizability: 34.73689 Å^3
• Polar Surface Area: 67.67 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: 0.66
• LOG S: -2.35
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6