2-{[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 532397
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1c(C#N)cccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccccc1C#N)C
• InChI: InChI=1S/C17H25N3O2/c1-19(6-7-21)9-16-11-20(12-17(16)13-22)10-15-5-3-2-4-14(15)8-18/h2-5,16-17,21-22H,6-7,9-13H2,1H3/t16-,17-/m1/s1
• InChIKey: AQZNCDAANNSVHE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 2-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.222748
• LogD (pH = 7.4): -1.9322695
• Log P: 0.13488263
• 摩尔折射率: 88.4854 cm^3
• 极化性: 34.133186 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -0.61
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 7