1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 475292
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O2/c26-17-19-7-5-18(6-8-19)13-20-9-12-25(14-20)23(27)16-24-11-10-21-3-1-2-4-22(21)15-24/h1-8,20,26H,9-17H2
• InChIKey: UUMMCYYOWZDZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: (4-{[1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86929566
• LogD (pH = 7.4): 2.4067676
• Log P: 2.654717
• 摩尔折射率: 109.135 cm^3
• 极化性: 42.00081 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5