2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase ID: 657028
• Molecular Formular: C13H22N2O3S
• Molecular Mass: 286.39038
• Monoisotopic Mass: 286.13511357
• SMILES: S(=O)(=O)(N(CCNC(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2)C)C
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H22N2O3S/c1-15(19(2,17)18)6-5-14-13(16)9-12-8-10-3-4-11(12)7-10/h3-4,10-12H,5-9H2,1-2H3,(H,14,16)/t10-,11+,12+/m1/s1
• InChIKey: OIVUWJCRBYVLDF-WOPDTQHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC Traditional name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• Synonyms: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46010914
• LogD (pH = 7.4): -0.46010894
• Log P: -0.46010894
• Molar Refractivity: 74.8418 cm^3
• Polarizability: 29.533464 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -2.08
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5