2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 454575
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(c2nc(c(cc2C#N)C)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1nc(C)c(cc1C#N)C
• InChI: InChI=1S/C19H31N5O/c1-14-8-16(9-20)19(21-15(14)2)24-11-17(18(12-24)13-25)10-23(5)7-6-22(3)4/h8,17-18,25H,6-7,10-13H2,1-5H3/t17-,18-/m1/s1
• InChIKey: PMPHUTVRIRQDOL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-5,6-dimethylnicotinonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.78

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.691896
• LogD (pH = 7.4): -1.0864332
• Log P: 1.031853
• 摩尔折射率: 103.8874 cm^3
• 极化性: 39.132397 Å^3
• 极化表面积: 66.63 Å^2