2-[({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]propane-1,3-diol

• ChemBase编号: 683518
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNC(CO)CO)ccc1)O
• Canonical SMILES: OCC(NCc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O)CO
• InChI: InChI=1S/C22H30N2O4/c25-14-20(15-26)23-11-17-4-3-7-22(10-17)28-16-21(27)13-24-9-8-18-5-1-2-6-19(18)12-24/h1-7,10,20-21,23,25-27H,8-9,11-16H2
• InChIKey: IFUSEGBNEFSJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]propane-1,3-diol
• IUPAC传统名: 2-[({3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)amino]propane-1,3-diol
• 别名: 2-({3-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}amino)-1,3-propanediol

理论计算性质

JChem

• Acid pKa: 13.993691
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.2028255
• LogD (pH = 7.4): -0.7699184
• Log P: 1.2061577
• 摩尔折射率: 109.9278 cm^3
• 极化性: 43.11148 Å^3
• 极化表面积: 85.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 1.82
• LOG S: -1.36
• 极化表面积: 85.19 Å^2
• 可自由旋转的化学键: 10