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

• ChemBase编号: 857928
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(c2nc(c(c(c2)C)C#N)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cc(C)c(c(n1)C)C#N)C
• InChI: InChI=1S/C18H28N4O2/c1-13-7-18(20-14(2)17(13)8-19)22-10-15(16(11-22)12-23)9-21(3)5-6-24-4/h7,15-16,23H,5-6,9-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: FIJJNFINXRPXLK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2957184
• LogD (pH = 7.4): -0.67734975
• Log P: 0.9662329
• 摩尔折射率: 96.9118 cm^3
• 极化性: 36.458252 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -0.98
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7