4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]benzoic acid

• ChemBase编号: 533482
• 分子式: C18H17NO3S
• 平均质量: 327.39748
• 单一同位素质量: 327.09291441
• SMILES: N1(C(=O)c2ccc(C(=O)O)cc2)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H17NO3S/c1-23-16-7-6-15-11-19(9-8-14(15)10-16)17(20)12-2-4-13(5-3-12)18(21)22/h2-7,10H,8-9,11H2,1H3,(H,21,22)
• InChIKey: PGEZGQVVHYTQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]benzoic acid
• IUPAC传统名: 4-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoic acid
• 别名: 4-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7393463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5606023
• LogD (pH = 7.4): 0.032206476
• Log P: 3.3214
• 摩尔折射率: 92.8671 cm^3
• 极化性: 34.75315 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.07
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3