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

• ChemBase编号: 610779
• 分子式: C20H27N3O3S2
• 平均质量: 421.57668
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2234669
• LogD (pH = 7.4): 2.2748797
• Log P: 2.275576
• 摩尔折射率: 114.7424 cm^3
• 极化性: 44.798397 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.99
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4