2-{[4-(methylsulfamoyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 708900
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(c1ccc(CN2C(Cc3c(C2)cccc3)C(=O)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C18H20N2O4S/c1-19-25(23,24)16-8-6-13(7-9-16)11-20-12-15-5-3-2-4-14(15)10-17(20)18(21)22/h2-9,17,19H,10-12H2,1H3,(H,21,22)
• InChIKey: AUHGNGJVWVINHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(methylsulfamoyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-{[4-(methylsulfamoyl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: 2-{4-[(methylamino)sulfonyl]benzyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8304793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52608216
• LogD (pH = 7.4): -0.61904037
• Log P: -0.5249799
• 摩尔折射率: 95.4074 cm^3
• 极化性: 37.55828 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -5.43
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4