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

• ChemBase编号: 703418
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN[C@@H]2CC[C@H](CC2)O)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C25H34N2O3/c28-23-9-7-22(8-10-23)26-15-19-5-11-25(12-6-19)30-18-24(29)17-27-14-13-20-3-1-2-4-21(20)16-27/h1-6,11-12,22-24,26,28-29H,7-10,13-18H2/t22-,23-,24?
• InChIKey: JPNFINLRQKTDBE-IHJHTLIFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050539
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8623245
• LogD (pH = 7.4): -0.15778233
• Log P: 2.9391465
• 摩尔折射率: 120.3567 cm^3
• 极化性: 47.298862 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.51
• LOG S: -3.26
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8