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

• ChemBase编号: 817404
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN(CC(=O)OC)C)cccc1)O
• Canonical SMILES: COC(=O)CN(Cc1ccccc1OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C23H30N2O4/c1-24(16-23(27)28-2)13-20-9-5-6-10-22(20)29-17-21(26)15-25-12-11-18-7-3-4-8-19(18)14-25/h3-10,21,26H,11-17H2,1-2H3
• InChIKey: XJTJGXIIZXWXLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42875883
• LogD (pH = 7.4): 1.7127941
• Log P: 2.53352
• 摩尔折射率: 113.8214 cm^3
• 极化性: 44.47955 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 3.09
• LOG S: -2.41
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9