6-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 701212
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1cccc(n1)C#N
• InChI: InChI=1S/C16H22N4O2/c17-8-15-2-1-3-16(18-15)20-10-13(14(11-20)12-21)9-19-4-6-22-7-5-19/h1-3,13-14,21H,4-7,9-12H2/t13-,14-/m1/s1
• InChIKey: YTZHNMGLBCXGQM-ZIAGYGMSSA-N

名称和登记号

名称

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

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): -1.1599936
• LogD (pH = 7.4): 0.32587707
• Log P: 0.5357667
• 摩尔折射率: 84.9381 cm^3
• 极化性: 32.214176 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: 0.01
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4