N-(2-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]benzenesulfonamido}ethyl)acetamide

• ChemBase ID: 844703
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@@H]3C[C@H](C2)CCC3)ccc1)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNS(=O)(=O)c1cccc(c1)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C18H25N3O4S/c1-13(22)19-8-9-20-26(24,25)17-7-3-5-15(11-17)18(23)21-12-14-4-2-6-16(21)10-14/h3,5,7,11,14,16,20H,2,4,6,8-10,12H2,1H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: HFLBUZFJUCCSAQ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]benzenesulfonamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]benzenesulfonamido}ethyl)acetamide
• Synonyms: N-{2-[({3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]phenyl}sulfonyl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.877278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36893335
• LogD (pH = 7.4): 0.36766997
• Log P: 0.36894968
• Molar Refractivity: 98.5312 cm^3
• Polarizability: 38.50182 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -3.32
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5