2-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 610779
• Molecular Formular: C20H27N3O3S2
• Molecular Mass: 421.57668
• Monoisotopic Mass: 421.14938374
• SMILES: c1(n(c(cn1)CN1Cc2c(cc(SC)cc2)CC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C20H27N3O3S2/c1-27-19-6-5-16-12-22(8-7-15(16)10-19)13-17-11-21-20(28(2,24)25)23(17)14-18-4-3-9-26-18/h5-6,10-11,18H,3-4,7-9,12-14H2,1-2H3
• InChIKey: JWRZCKDIBYPEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.310139
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2234669
• LogD (pH = 7.4): 2.2748797
• Log P: 2.275576
• Molar Refractivity: 114.7424 cm^3
• Polarizability: 44.798397 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.44
• LOG S: -1.99
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4