3-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl}-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase ID: 335027
• Molecular Formular: C18H26N2O4S2
• Molecular Mass: 398.54004
• Monoisotopic Mass: 398.13339932
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H]([C@H](C1)CC2)O)c1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C18H26N2O4S2/c1-25-9-3-8-19-18(22)13-4-2-5-16(10-13)26(23,24)20-11-14-6-7-15(12-20)17(14)21/h2,4-5,10,14-15,17,21H,3,6-9,11-12H2,1H3,(H,19,22)/t14-,15+,17+
• InChIKey: BHFGRNGXZPSHHH-QLPKVWCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl}-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC Traditional name: 3-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-ylsulfonyl]-N-[3-(methylsulfanyl)propyl]benzamide
• Synonyms: 3-{[(8-syn)-8-hydroxy-3-azabicyclo[3.2.1]oct-3-yl]sulfonyl}-N-[3-(methylthio)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.92216206
• LogD (pH = 7.4): 0.9221621
• Log P: 0.92216223
• Molar Refractivity: 104.5766 cm^3
• Polarizability: 40.95569 Å^3
• Polar Surface Area: 86.71 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: 1.65
• LOG S: -3.51
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6