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

• ChemBase编号: 782693
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)ccc1C#N)C
• InChI: InChI=1S/C17H26N4O2/c1-13-4-5-14(8-18)17(19-13)21-10-15(16(11-21)12-22)9-20(2)6-7-23-3/h4-5,15-16,22H,6-7,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: WLKGBDKGRGONHS-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7709143
• LogD (pH = 7.4): -1.1902621
• Log P: 0.4528115
• 摩尔折射率: 91.8706 cm^3
• 极化性: 34.69656 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: -0.59
• LOG S: -0.28
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7