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

• ChemBase编号: 830736
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(CC)C)c1ccc(C#N)cc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)S(=O)(=O)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C16H23N3O3S/c1-3-18(2)9-14-10-19(11-15(14)12-20)23(21,22)16-6-4-13(8-17)5-7-16/h4-7,14-15,20H,3,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: HJGBXBJBZMCAGH-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4156685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0856194
• LogD (pH = 7.4): -1.783432
• Log P: 0.29377875
• 摩尔折射率: 90.3503 cm^3
• 极化性: 35.44013 Å^3
• 极化表面积: 84.64 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.87
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 5