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

• ChemBase编号: 855747
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: N1(c2c(c(cc(n2)C)C)C#N)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C17H26N4/c1-6-7-14-10-21(11-16(14)20(4)5)17-15(9-18)12(2)8-13(3)19-17/h8,14,16H,6-7,10-11H2,1-5H3/t14-,16-/m1/s1
• InChIKey: VUZKOEBIGHODSR-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03178768
• LogD (pH = 7.4): 1.4074471
• Log P: 3.2942698
• 摩尔折射率: 88.2016 cm^3
• 极化性: 33.31039 Å^3
• 极化表面积: 43.16 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.1
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4