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

• ChemBase编号: 190241
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N([C@@H]([C@@H](c1ccccc1)O)C)(C(C#N)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(N([C@@H]([C@@H](c1ccccc1)O)C)C)C#N
• InChI: InChI=1S/C19H22N2O2/c1-14(19(22)16-7-5-4-6-8-16)21(2)18(13-20)15-9-11-17(23-3)12-10-15/h4-12,14,18-19,22H,1-3H3/t14-,18?,19+/m1/s1
• InChIKey: CADUSFUEVSHDTL-ONZWQQIVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246151
• PubChem CID: 16397470

理论计算性质

• Acid pKa: 13.8305435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8019626
• LogD (pH = 7.4): 3.0121121
• Log P: 3.015573
• 摩尔折射率: 90.867 cm^3
• 极化性: 35.475037 Å^3
• 极化表面积: 56.49 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: Derivatives & analogs of Natural Compounds