(4aS,8aR)-2-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-decahydroisoquinoline

• ChemBase ID: 605273
• Molecular Formular: C23H33N3O2S
• Molecular Mass: 415.59202
• Monoisotopic Mass: 415.22934831
• SMILES: c1(n(c(cn1)CN1C[C@H]2[C@H](CC1)CCCC2)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C23H33N3O2S/c1-29(27,28)23-24-16-22(26(23)14-7-10-19-8-3-2-4-9-19)18-25-15-13-20-11-5-6-12-21(20)17-25/h2-4,8-9,16,20-21H,5-7,10-15,17-18H2,1H3/t20-,21-/m0/s1
• InChIKey: AFNKWDHOADXPRO-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-{[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311296
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.919616
• LogD (pH = 7.4): 3.8105261
• Log P: 3.8498807
• Molar Refractivity: 118.3372 cm^3
• Polarizability: 46.58293 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.68
• LOG S: -3.38
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6