2-[4-(dimethylamino)phenyl]-2-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}acetonitrile

• ChemBase编号: 210900
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N([C@@H]([C@@H](c1ccccc1)O)C)(C(C#N)c1ccc(N(C)C)cc1)C
• Canonical SMILES: C[C@H]([C@@H](c1ccccc1)O)N(C(c1ccc(cc1)N(C)C)C#N)C
• InChI: InChI=1S/C20H25N3O/c1-15(20(24)17-8-6-5-7-9-17)23(4)19(14-21)16-10-12-18(13-11-16)22(2)3/h5-13,15,19-20,24H,1-4H3/t15-,19?,20+/m1/s1
• InChIKey: RRPOCDAPMNTDOP-XGNLNOIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-2-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}acetonitrile
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-2-{[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}acetonitrile

登记号

• PubChem SID: 164266810
• PubChem CID: 16403547

理论计算性质

• Acid pKa: 13.864878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.876731
• LogD (pH = 7.4): 3.2736804
• Log P: 3.2812881
• 摩尔折射率: 98.8324 cm^3
• 极化性: 37.79338 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds