2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 572452
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(c2nc(c(cc2C#N)C)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1nc(C)c(cc1C#N)C
• InChI: InChI=1S/C19H28N4O/c1-14-8-16(9-20)19(21-15(14)2)23-11-17(18(12-23)13-24)10-22-6-4-3-5-7-22/h8,17-18,24H,3-7,10-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: UCOCDDKORHHOOI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-5,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4734845
• LogD (pH = 7.4): -0.048626166
• Log P: 1.8635745
• 摩尔折射率: 98.0103 cm^3
• 极化性: 36.876225 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.53
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4