(1S,5R)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 564042
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H24N4O3/c1-24-8-7-21-12-6-5-11(16(21)22)9-20(10-12)17(23)15-13-3-2-4-14(13)18-19-15/h11-12H,2-10H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: AXQUZSDPYCEGAU-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44374192
• LogD (pH = 7.4): 0.44374582
• Log P: 0.443746
• Molar Refractivity: 89.7461 cm^3
• Polarizability: 33.549774 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.82
• LOG S: -2.23
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4