(1R,5R)-6-propyl-3-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 761741
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C17H24N4O3S/c1-2-9-20-10-13-3-4-14(20)12-21(11-13)25(22,23)17-6-5-16(24-17)15-7-8-18-19-15/h5-8,13-14H,2-4,9-12H2,1H3,(H,18,19)/t13-,14-/m1/s1
• InChIKey: IIRVLJGUZWJNPT-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-propyl-3-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-propyl-3-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-propyl-3-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1115265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93106055
• LogD (pH = 7.4): 0.79851735
• Log P: 1.3441129
• Molar Refractivity: 95.4987 cm^3
• Polarizability: 38.735462 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -2.79
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4