2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

• ChemBase编号: 740344
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: N1(C(c2cc3c(OCCO3)cc2)C(=O)O)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C21H23NO6/c1-25-17-9-13-5-6-22(12-15(13)11-18(17)26-2)20(21(23)24)14-3-4-16-19(10-14)28-8-7-27-16/h3-4,9-11,20H,5-8,12H2,1-2H3,(H,23,24)
• InChIKey: SJZIAMIDNONNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.8152998
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.15406804
• LogD (pH = 7.4): -0.29908144
• Log P: -0.15199631
• 摩尔折射率: 102.2366 cm^3
• 极化性: 39.729477 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.56
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 5