[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 790892
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(c2c(CNCc3c(cc4c(c3)OCO4)OC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc2OCOc2cc1CNCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-28-21-12-23-22(29-16-30-23)11-20(21)14-25-13-18-7-4-9-26-24(18)27-10-8-17-5-2-3-6-19(17)15-27/h2-7,9,11-12,25H,8,10,13-16H2,1H3
• InChIKey: YPDLDUPLSZQZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amine
• 别名: 1-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8068871
• LogD (pH = 7.4): 3.5232368
• Log P: 3.9708207
• 摩尔折射率: 116.6561 cm^3
• 极化性: 44.654964 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.27
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 5