4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-[2-(ethylsulfanyl)ethyl]benzamide

• ChemBase ID: 662909
• Molecular Formular: C16H23N3O3S2
• Molecular Mass: 369.50212
• Monoisotopic Mass: 369.11808361
• SMILES: S(=O)(=O)(N1[C@H]2C[C@@H](C1)NC2)c1ccc(C(=O)NCCSCC)cc1
• Canonical SMILES: CCSCCNC(=O)c1ccc(cc1)S(=O)(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C16H23N3O3S2/c1-2-23-8-7-17-16(20)12-3-5-15(6-4-12)24(21,22)19-11-13-9-14(19)10-18-13/h3-6,13-14,18H,2,7-11H2,1H3,(H,17,20)/t13-,14-/m0/s1
• InChIKey: FVFUNMUKFUUCAO-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-[2-(ethylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-[2-(ethylsulfanyl)ethyl]benzamide
• Synonyms: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylsulfonyl]-N-[2-(ethylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4355392
• LogD (pH = 7.4): -0.98984325
• Log P: 0.6183848
• Molar Refractivity: 96.9003 cm^3
• Polarizability: 38.16818 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -3.13
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6