(1R,5S)-3-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 576616
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2C(=O)N[C@H](C1)CC2)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2)N1CCCC1
• InChI: InChI=1S/C18H23N3O4S/c22-17-14-6-7-15(19-17)12-21(11-14)26(24,25)16-5-3-4-13(10-16)18(23)20-8-1-2-9-20/h3-5,10,14-15H,1-2,6-9,11-12H2,(H,19,22)/t14-,15+/m1/s1
• InChIKey: NOCGGITVNNHXEK-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-{[3-(pyrrolidin-1-ylcarbonyl)phenyl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26441216
• LogD (pH = 7.4): 0.2644117
• Log P: 0.26441228
• Molar Refractivity: 97.0701 cm^3
• Polarizability: 37.786903 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.68
• LOG S: -2.68
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2