(2R)-2-hydroxy-2-phenyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 699463
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(c2c(CNC(=O)[C@@H](c3ccccc3)O)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23N3O2/c27-21(18-8-2-1-3-9-18)23(28)25-15-19-11-6-13-24-22(19)26-14-12-17-7-4-5-10-20(17)16-26/h1-11,13,21,27H,12,14-16H2,(H,25,28)/t21-/m1/s1
• InChIKey: LAEKIGDBMDFMMZ-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-2-phenyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: (2R)-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-hydroxy-2-phenylacetamide
• 别名: (2R)-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-hydroxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.438463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6240299
• LogD (pH = 7.4): 3.2644887
• Log P: 3.2862327
• 摩尔折射率: 110.5427 cm^3
• 极化性: 41.81866 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5