6-{[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 609382
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)Nc1ncc(C#N)cc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ccc(cn1)C#N)S(=O)(=O)C
• InChI: InChI=1S/C14H20N4O2S/c1-3-4-12-9-18(21(2,19)20)10-13(12)17-14-6-5-11(7-15)8-16-14/h5-6,8,12-13H,3-4,9-10H2,1-2H3,(H,16,17)/t12-,13-/m0/s1
• InChIKey: NOHCZESLHIKSFA-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 6-{[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 6-{[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.192545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73550177
• LogD (pH = 7.4): 0.73613757
• Log P: 0.7361457
• 摩尔折射率: 82.2063 cm^3
• 极化性: 31.747297 Å^3
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.7
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4