2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 861971
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: N1(c2nc(c(cc2C#N)C)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc(C)c(cc1C#N)C
• InChI: InChI=1S/C15H22N4/c1-4-5-12-8-19(9-14(12)17)15-13(7-16)6-10(2)11(3)18-15/h6,12,14H,4-5,8-9,17H2,1-3H3/t12-,14-/m0/s1
• InChIKey: QOZQDXYSDLDXOI-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53522825
• LogD (pH = 7.4): 0.112501584
• Log P: 2.4786415
• 摩尔折射率: 78.1323 cm^3
• 极化性: 29.622417 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.43
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 3