(1S,5R)-6-(cyclobutylmethyl)-3-(1-methyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 663247
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cn(nc3)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C17H24N4O2/c1-19-9-14(7-18-19)16(22)20-10-13-5-6-15(11-20)21(17(13)23)8-12-3-2-4-12/h7,9,12-13,15H,2-6,8,10-11H2,1H3/t13-,15+/m0/s1
• InChIKey: LILTXGXIOAMWCI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-(1-methyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68189967
• LogD (pH = 7.4): 0.6819138
• Log P: 0.681914
• Molar Refractivity: 97.9209 cm^3
• Polarizability: 32.892414 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.02
• LOG S: -2.8
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3